element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_oC32_36_a_2a2b_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.9975', '1.2304293', '1.090371', '0.85101266', '0.70369762', '0.86233073', '0.036965882', '0.73174712', '0.57509536', '0.76352983', '0.92591235', '0.36219755', '0.1843579', '0.95128736', '0.83112846', '0.9446616', '0.68802203'] Parameter values for parameter set 1: ['6.4412', '1.0472272', '0.91909893', '0.15782677', '0.29620694', '0.26337237', '0.46394589', '0.21136896', '0.9308752', '0.2959247', '0.076207908', '0.84404595', '0.054063745', '0.28869512', '0.37149701', '0.88547934', '0.067536907'] Parameter values for parameter set 2: ['6.2619', '1.080359', '1.0011338', '0.15359558', '0.28826404', '0.18289626', '0.94094948', '0.26822415', '0.43822572', '0.27656736', '0.070414758', '0.36746405', '0.86524927', '0.054922771', '0.83972113', '0.049897853', '0.28960023'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.85101266 0.70369762] [0. 0.86233073 0.03696588] [0. 0.73174712 0.57509536] [0.36219755 0.1843579 0.95128736] [0.83112846 0.9446616 0.68802203] [0. 0.76352983 0.92591235]] spacegroup = 36 cell = [[5.9975, 0, 0], [0, 7.3795, 0], [0, 0, 6.5395]] ========================================= Step Time Energy fmax BFGS: 0 18:50:57 -110.977508 6.475277 BFGS: 1 18:50:58 -112.626717 8.640015 BFGS: 2 18:50:58 -111.547828 17.483082 BFGS: 3 18:50:59 -113.760404 2.731030 BFGS: 4 18:50:59 -113.985871 2.025804 BFGS: 5 18:50:59 -114.093851 1.257200 BFGS: 6 18:50:59 -114.118605 0.265151 BFGS: 7 18:50:59 -114.121331 0.098269 BFGS: 8 18:50:59 -114.123041 0.346375 BFGS: 9 18:50:59 -114.126146 0.211403 BFGS: 10 18:50:59 -114.132107 0.156127 BFGS: 11 18:50:59 -114.138971 0.336012 BFGS: 12 18:50:59 -114.146353 0.387128 BFGS: 13 18:51:00 -114.152720 0.260345 BFGS: 14 18:51:01 -114.155627 0.072876 BFGS: 15 18:51:01 -114.156528 0.053572 BFGS: 16 18:51:01 -114.157754 0.104695 BFGS: 17 18:51:01 -114.160664 0.232909 BFGS: 18 18:51:02 -114.167947 0.423343 BFGS: 19 18:51:02 -114.180250 0.523539 BFGS: 20 18:51:02 -114.192458 0.479493 BFGS: 21 18:51:03 -114.203758 0.399564 BFGS: 22 18:51:03 -114.213141 0.270725 BFGS: 23 18:51:03 -114.217741 0.216398 BFGS: 24 18:51:04 -114.219662 0.162076 BFGS: 25 18:51:04 -114.220469 0.056262 BFGS: 26 18:51:04 -114.220916 0.080899 BFGS: 27 18:51:05 -114.221491 0.125083 BFGS: 28 18:51:05 -114.223603 0.232067 BFGS: 29 18:51:05 -114.225163 0.211869 BFGS: 30 18:51:06 -114.226678 0.079256 BFGS: 31 18:51:06 -114.227572 0.043234 BFGS: 32 18:51:07 -114.228837 0.143476 BFGS: 33 18:51:07 -114.230249 0.228636 BFGS: 34 18:51:07 -114.232662 0.211355 BFGS: 35 18:51:07 -114.234562 0.055043 BFGS: 36 18:51:08 -114.235031 0.049971 BFGS: 37 18:51:08 -114.235368 0.071285 BFGS: 38 18:51:09 -114.236150 0.100610 BFGS: 39 18:51:09 -114.238283 0.146951 BFGS: 40 18:51:09 -114.244432 0.236041 BFGS: 41 18:51:10 -114.250001 0.303284 BFGS: 42 18:51:10 -114.255875 0.340248 BFGS: 43 18:51:11 -114.261881 0.347947 BFGS: 44 18:51:11 -114.268029 0.332756 BFGS: 45 18:51:12 -114.273900 0.296796 BFGS: 46 18:51:12 -114.279513 0.250711 BFGS: 47 18:51:12 -114.284108 0.201624 BFGS: 48 18:51:13 -114.288592 0.169267 BFGS: 49 18:51:13 -114.291184 0.136856 BFGS: 50 18:51:14 -114.293509 0.074494 BFGS: 51 18:51:14 -114.294832 0.081449 BFGS: 52 18:51:14 -114.295389 0.042919 BFGS: 53 18:51:15 -114.295737 0.092913 BFGS: 54 18:51:15 -114.296171 0.059995 BFGS: 55 18:51:15 -114.296448 0.044996 BFGS: 56 18:51:16 -114.296449 0.036055 BFGS: 57 18:51:16 -114.296545 0.025957 BFGS: 58 18:51:17 -114.296717 0.024978 BFGS: 59 18:51:17 -114.296869 0.070183 BFGS: 60 18:51:17 -114.297167 0.020354 BFGS: 61 18:51:18 -114.297474 0.046525 BFGS: 62 18:51:18 -114.297977 0.077591 BFGS: 63 18:51:18 -114.298608 0.118630 BFGS: 64 18:51:19 -114.299734 0.146516 BFGS: 65 18:51:19 -114.301094 0.180466 BFGS: 66 18:51:20 -114.302596 0.190247 BFGS: 67 18:51:20 -114.304262 0.212413 BFGS: 68 18:51:20 -114.305908 0.202345 BFGS: 69 18:51:21 -114.307702 0.228412 BFGS: 70 18:51:21 -114.309280 0.191730 BFGS: 71 18:51:21 -114.311079 0.227428 BFGS: 72 18:51:22 -114.312558 0.183160 BFGS: 73 18:51:22 -114.314220 0.192983 BFGS: 74 18:51:22 -114.315429 0.149640 BFGS: 75 18:51:22 -114.316595 0.046301 BFGS: 76 18:51:23 -114.318163 0.045171 BFGS: 77 18:51:23 -114.319261 0.090844 BFGS: 78 18:51:23 -114.319941 0.078692 BFGS: 79 18:51:24 -114.321461 0.062960 BFGS: 80 18:51:24 -114.324501 0.070308 BFGS: 81 18:51:24 -114.326778 0.071127 BFGS: 82 18:51:24 -114.328902 0.091692 BFGS: 83 18:51:25 -114.330989 0.105092 BFGS: 84 18:51:25 -114.333073 0.114266 BFGS: 85 18:51:26 -114.335166 0.120846 BFGS: 86 18:51:26 -114.337056 0.125831 BFGS: 87 18:51:26 -114.339028 0.142490 BFGS: 88 18:51:27 -114.341046 0.145885 BFGS: 89 18:51:27 -114.343125 0.147238 BFGS: 90 18:51:27 -114.345247 0.148261 BFGS: 91 18:51:28 -114.347405 0.149210 BFGS: 92 18:51:28 -114.349590 0.150082 BFGS: 93 18:51:29 -114.351798 0.150843 BFGS: 94 18:51:29 -114.354023 0.151440 BFGS: 95 18:51:29 -114.356264 0.151839 BFGS: 96 18:51:30 -114.358515 0.151996 BFGS: 97 18:51:30 -114.360773 0.151888 BFGS: 98 18:51:31 -114.363034 0.151479 BFGS: 99 18:51:31 -114.365294 0.150753 BFGS: 100 18:51:32 -114.367546 0.149680 BFGS: 101 18:51:32 -114.369786 0.147971 BFGS: 102 18:51:33 -114.372027 0.146394 BFGS: 103 18:51:33 -114.374165 0.143239 BFGS: 104 18:51:34 -114.376030 0.140534 BFGS: 105 18:51:34 -114.378157 0.137987 BFGS: 106 18:51:35 -114.380110 0.131409 BFGS: 107 18:51:35 -114.382216 0.128538 BFGS: 108 18:51:35 -114.384162 0.121466 BFGS: 109 18:51:36 -114.386159 0.115375 BFGS: 110 18:51:36 -114.387969 0.107147 BFGS: 111 18:51:37 -114.389796 0.097520 BFGS: 112 18:51:37 -114.391546 0.086060 BFGS: 113 18:51:38 -114.393234 0.071532 BFGS: 114 18:51:38 -114.394637 0.051697 BFGS: 115 18:51:39 -114.396106 0.040820 BFGS: 116 18:51:39 -114.397333 0.038554 BFGS: 117 18:51:40 -114.398291 0.061036 BFGS: 118 18:51:40 -114.398802 0.102723 BFGS: 119 18:51:41 -114.399450 0.060020 BFGS: 120 18:51:41 -114.399844 0.055008 BFGS: 121 18:51:42 -114.399998 0.050712 BFGS: 122 18:51:42 -114.400123 0.025461 BFGS: 123 18:51:43 -114.400294 0.022360 BFGS: 124 18:51:43 -114.400394 0.042413 BFGS: 125 18:51:44 -114.400582 0.062639 BFGS: 126 18:51:44 -114.400720 0.049002 BFGS: 127 18:51:45 -114.400791 0.014479 BFGS: 128 18:51:45 -114.400794 0.013984 BFGS: 129 18:51:46 -114.400797 0.013367 BFGS: 130 18:51:46 -114.400750 0.026075 BFGS: 131 18:51:47 -114.400790 0.020809 BFGS: 132 18:51:47 -114.400779 0.015538 BFGS: 133 18:51:47 -114.400801 0.012297 BFGS: 134 18:51:48 -114.400636 0.037383 BFGS: 135 18:51:48 -114.400784 0.025157 BFGS: 136 18:51:48 -114.400735 0.019462 BFGS: 137 18:51:49 -114.400802 0.012939 BFGS: 138 18:51:49 -114.400492 0.045528 BFGS: 139 18:51:50 -114.400785 0.027368 BFGS: 140 18:51:50 -114.400685 0.022410 BFGS: 141 18:51:50 -114.400801 0.013635 BFGS: 142 18:51:51 -114.400335 0.051725 BFGS: 143 18:51:51 -114.400792 0.028775 BFGS: 144 18:51:52 -114.400639 0.024282 BFGS: 145 18:51:52 -114.400801 0.014099 BFGS: 146 18:51:52 -114.400182 0.056354 BFGS: 147 18:51:53 -114.400801 0.029797 BFGS: 148 18:51:53 -114.400602 0.025279 BFGS: 149 18:51:54 -114.400805 0.014318 BFGS: 150 18:51:54 -114.400044 0.059696 BFGS: 151 18:51:55 -114.400814 0.030591 BFGS: 152 18:51:55 -114.400574 0.025634 BFGS: 153 18:51:55 -114.400813 0.014346 BFGS: 154 18:51:56 -114.399925 0.062009 BFGS: 155 18:51:56 -114.400828 0.031230 BFGS: 156 18:51:57 -114.400556 0.025554 BFGS: 157 18:51:57 -114.400825 0.014241 BFGS: 158 18:51:58 -114.399827 0.063536 BFGS: 159 18:51:58 -114.400845 0.031762 BFGS: 160 18:51:59 -114.400546 0.025206 BFGS: 161 18:51:59 -114.400842 0.014054 BFGS: 162 18:52:00 -114.399751 0.064488 BFGS: 163 18:52:00 -114.400863 0.032219 BFGS: 164 18:52:01 -114.400544 0.024708 BFGS: 165 18:52:01 -114.400862 0.013820 BFGS: 166 18:52:01 -114.399693 0.065040 BFGS: 167 18:52:02 -114.400883 0.032625 BFGS: 168 18:52:03 -114.400549 0.024141 BFGS: 169 18:52:03 -114.400886 0.013565 BFGS: 170 18:52:04 -114.399651 0.065328 BFGS: 171 18:52:04 -114.400905 0.032999 BFGS: 172 18:52:04 -114.400560 0.023556 BFGS: 173 18:52:05 -114.400914 0.013303 BFGS: 174 18:52:05 -114.399622 0.065457 BFGS: 175 18:52:05 -114.400928 0.033357 BFGS: 176 18:52:06 -114.400576 0.022986 BFGS: 177 18:52:06 -114.400944 0.013044 BFGS: 178 18:52:06 -114.399605 0.065499 BFGS: 179 18:52:07 -114.400953 0.033707 BFGS: 180 18:52:07 -114.400596 0.022449 BFGS: 181 18:52:07 -114.400978 0.012794 BFGS: 182 18:52:08 -114.399595 0.065511 BFGS: 183 18:52:08 -114.400980 0.034061 BFGS: 184 18:52:09 -114.400620 0.021952 BFGS: 185 18:52:09 -114.401015 0.012552 BFGS: 186 18:52:09 -114.399593 0.065523 BFGS: 187 18:52:10 -114.401009 0.034422 BFGS: 188 18:52:10 -114.400648 0.021499 BFGS: 189 18:52:11 -114.401054 0.012320 BFGS: 190 18:52:11 -114.399596 0.065563 BFGS: 191 18:52:12 -114.401040 0.034797 BFGS: 192 18:52:12 -114.400679 0.021089 BFGS: 193 18:52:12 -114.401097 0.012096 BFGS: 194 18:52:12 -114.399605 0.065645 BFGS: 195 18:52:13 -114.401072 0.035189 BFGS: 196 18:52:13 -114.400715 0.020717 BFGS: 197 18:52:13 -114.401144 0.011879 BFGS: 198 18:52:14 -114.399617 0.065780 BFGS: 199 18:52:14 -114.401108 0.035602 BFGS: 200 18:52:15 -114.400754 0.020381 BFGS: 201 18:52:15 -114.401194 0.011666 BFGS: 202 18:52:16 -114.399626 0.066099 BFGS: 203 18:52:16 -114.401146 0.036010 BFGS: 204 18:52:17 -114.400802 0.019992 BFGS: 205 18:52:17 -114.401249 0.011433 BFGS: 206 18:52:18 -114.399688 0.065786 BFGS: 207 18:52:18 -114.401189 0.036379 BFGS: 208 18:52:19 -114.400852 0.019661 BFGS: 209 18:52:19 -114.401308 0.011221 BFGS: 210 18:52:19 -114.399820 0.064590 BFGS: 211 18:52:20 -114.401241 0.036603 BFGS: 212 18:52:20 -114.400907 0.019357 BFGS: 213 18:52:21 -114.401371 0.011038 BFGS: 214 18:52:21 -114.399948 0.063591 BFGS: 215 18:52:21 -114.401298 0.036783 BFGS: 216 18:52:22 -114.400973 0.019000 BFGS: 217 18:52:22 -114.401440 0.010846 BFGS: 218 18:52:23 -114.400077 0.062692 BFGS: 219 18:52:23 -114.401361 0.036997 BFGS: 220 18:52:24 -114.401045 0.018680 BFGS: 221 18:52:24 -114.401516 0.010665 BFGS: 222 18:52:24 -114.400211 0.061847 BFGS: 223 18:52:25 -114.401431 0.037217 BFGS: 224 18:52:25 -114.401125 0.018387 BFGS: 225 18:52:26 -114.401600 0.010498 BFGS: 226 18:52:26 -114.400352 0.061029 BFGS: 227 18:52:26 -114.401509 0.037436 BFGS: 228 18:52:27 -114.401215 0.018115 BFGS: 229 18:52:27 -114.401694 0.010345 BFGS: 230 18:52:28 -114.400505 0.060215 BFGS: 231 18:52:28 -114.401600 0.037649 BFGS: 232 18:52:29 -114.401318 0.017866 BFGS: 233 18:52:29 -114.401801 0.010237 BFGS: 234 18:52:30 -114.400674 0.059374 BFGS: 235 18:52:30 -114.401706 0.037849 BFGS: 236 18:52:30 -114.401438 0.017639 BFGS: 237 18:52:31 -114.401925 0.010211 BFGS: 238 18:52:31 -114.400867 0.058457 BFGS: 239 18:52:32 -114.401834 0.038023 BFGS: 240 18:52:32 -114.401583 0.017444 BFGS: 241 18:52:32 -114.402072 0.010188 BFGS: 242 18:52:33 -114.401098 0.057378 BFGS: 243 18:52:33 -114.401994 0.038147 BFGS: 244 18:52:34 -114.401763 0.017299 BFGS: 245 18:52:34 -114.402257 0.010173 BFGS: 246 18:52:35 -114.401394 0.055952 BFGS: 247 18:52:35 -114.402208 0.038167 BFGS: 248 18:52:35 -114.402006 0.017269 BFGS: 249 18:52:36 -114.402504 0.010299 BFGS: 250 18:52:36 -114.401815 0.053706 BFGS: 251 18:52:37 -114.402527 0.037934 BFGS: 252 18:52:37 -114.402376 0.017619 BFGS: 253 18:52:37 -114.402885 0.011108 BFGS: 254 18:52:38 -114.402557 0.048886 BFGS: 255 18:52:38 -114.403138 0.036882 BFGS: 256 18:52:39 -114.403174 0.024467 BFGS: 257 18:52:39 -114.403838 0.016881 BFGS: 258 18:52:39 -114.404733 0.023601 BFGS: 259 18:52:40 -114.405422 0.029667 BFGS: 260 18:52:40 -114.406139 0.031553 BFGS: 261 18:52:40 -114.406862 0.032389 BFGS: 262 18:52:41 -114.407588 0.032770 BFGS: 263 18:52:41 -114.408313 0.032888 BFGS: 264 18:52:41 -114.409037 0.032841 BFGS: 265 18:52:42 -114.409758 0.032684 BFGS: 266 18:52:42 -114.410477 0.032452 BFGS: 267 18:52:43 -114.411193 0.032166 BFGS: 268 18:52:44 -114.411905 0.031844 BFGS: 269 18:52:44 -114.412614 0.031496 BFGS: 270 18:52:45 -114.413321 0.031131 BFGS: 271 18:52:45 -114.414024 0.030754 BFGS: 272 18:52:45 -114.414724 0.031759 BFGS: 273 18:52:46 -114.415422 0.033371 BFGS: 274 18:52:46 -114.416118 0.034986 BFGS: 275 18:52:46 -114.416811 0.036600 BFGS: 276 18:52:47 -114.417502 0.038210 BFGS: 277 18:52:47 -114.418191 0.039813 BFGS: 278 18:52:48 -114.418878 0.041404 BFGS: 279 18:52:48 -114.419564 0.042977 BFGS: 280 18:52:49 -114.420247 0.044527 BFGS: 281 18:52:49 -114.420929 0.046047 BFGS: 282 18:52:50 -114.421608 0.047532 BFGS: 283 18:52:50 -114.422285 0.048976 BFGS: 284 18:52:51 -114.422959 0.050372 BFGS: 285 18:52:51 -114.423631 0.051712 BFGS: 286 18:52:52 -114.424300 0.052987 BFGS: 287 18:52:52 -114.424965 0.054191 BFGS: 288 18:52:52 -114.425626 0.055313 BFGS: 289 18:52:53 -114.426283 0.056344 BFGS: 290 18:52:53 -114.426935 0.057275 BFGS: 291 18:52:53 -114.427581 0.058096 BFGS: 292 18:52:54 -114.428221 0.058798 BFGS: 293 18:52:54 -114.428855 0.059370 BFGS: 294 18:52:54 -114.429481 0.059802 BFGS: 295 18:52:55 -114.430098 0.060085 BFGS: 296 18:52:55 -114.430706 0.060207 BFGS: 297 18:52:56 -114.431304 0.060160 BFGS: 298 18:52:56 -114.431891 0.059932 BFGS: 299 18:52:57 -114.432465 0.059515 BFGS: 300 18:52:57 -114.433025 0.058896 BFGS: 301 18:52:57 -114.433571 0.058072 BFGS: 302 18:52:58 -114.434100 0.057028 BFGS: 303 18:52:58 -114.434611 0.055765 BFGS: 304 18:52:58 -114.435102 0.054266 BFGS: 305 18:52:59 -114.435572 0.052547 BFGS: 306 18:52:59 -114.436014 0.050574 BFGS: 307 18:52:59 -114.436428 0.045287 BFGS: 308 18:53:00 -114.436799 0.047527 BFGS: 309 18:53:00 -114.437158 0.040355 BFGS: 310 18:53:01 -114.437453 0.038583 BFGS: 311 18:53:01 -114.437729 0.038985 BFGS: 312 18:53:01 -114.437990 0.033799 BFGS: 313 18:53:02 -114.438213 0.031338 BFGS: 314 18:53:02 -114.438413 0.028513 BFGS: 315 18:53:02 -114.438583 0.021536 BFGS: 316 18:53:03 -114.438719 0.021119 BFGS: 317 18:53:03 -114.438827 0.014913 BFGS: 318 18:53:03 -114.438898 0.010775 BFGS: 319 18:53:04 -114.438923 0.021321 BFGS: 320 18:53:05 -114.438932 0.012261 BFGS: 321 18:53:05 -114.438931 0.013319 BFGS: 322 18:53:06 -114.438936 0.010932 BFGS: 323 18:53:06 -114.438916 0.026199 BFGS: 324 18:53:07 -114.438943 0.015079 BFGS: 325 18:53:07 -114.438930 0.014320 BFGS: 326 18:53:07 -114.438940 0.011727 BFGS: 327 18:53:08 -114.438851 0.032313 BFGS: 328 18:53:08 -114.438940 0.019483 BFGS: 329 18:53:09 -114.438891 0.019481 BFGS: 330 18:53:09 -114.438930 0.013753 BFGS: 331 18:53:09 -114.438783 0.034902 BFGS: 332 18:53:10 -114.438947 0.017863 BFGS: 333 18:53:10 -114.438878 0.019468 BFGS: 334 18:53:11 -114.438927 0.014322 BFGS: 335 18:53:11 -114.438714 0.036509 BFGS: 336 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1473 19:00:33 -114.479848 0.000001 BFGS: 1474 19:00:33 -114.479848 0.000000 BFGS: 1475 19:00:34 -114.479848 0.000000 BFGS: 1476 19:00:34 -114.479848 0.000000 BFGS: 1477 19:00:35 -114.479848 0.000000 BFGS: 1478 19:00:35 -114.479848 0.000000 BFGS: 1479 19:00:35 -114.479848 0.000000 BFGS: 1480 19:00:36 -114.479848 0.000000 BFGS: 1481 19:00:36 -114.479848 0.000000 BFGS: 1482 19:00:37 -114.479848 0.000000 BFGS: 1483 19:00:37 -114.479848 0.000000 BFGS: 1484 19:00:37 -114.479848 0.000000 BFGS: 1485 19:00:38 -114.479848 0.000000 BFGS: 1486 19:00:38 -114.479848 0.000000 BFGS: 1487 19:00:39 -114.479848 0.000000 BFGS: 1488 19:00:39 -114.479848 0.000000 BFGS: 1489 19:00:40 -114.479848 0.000000 BFGS: 1490 19:00:40 -114.479848 0.000000 BFGS: 1491 19:00:41 -114.479848 0.000000 BFGS: 1492 19:00:41 -114.479848 0.000000 BFGS: 1493 19:00:42 -114.479848 0.000000 BFGS: 1494 19:00:42 -114.479848 0.000000 BFGS: 1495 19:00:43 -114.479848 0.000000 BFGS: 1496 19:00:43 -114.479848 0.000000 BFGS: 1497 19:00:43 -114.479848 0.000000 BFGS: 1498 19:00:44 -114.479848 0.000000 BFGS: 1499 19:00:44 -114.479848 0.000000 BFGS: 1500 19:00:44 -114.479848 0.000000 BFGS: 1501 19:00:45 -114.479848 0.000000 BFGS: 1502 19:00:45 -114.479848 0.000001 BFGS: 1503 19:00:45 -114.479848 0.000000 BFGS: 1504 19:00:46 -114.479848 0.000000 BFGS: 1505 19:00:46 -114.479848 0.000000 BFGS: 1506 19:00:47 -114.479848 0.000000 BFGS: 1507 19:00:47 -114.479848 0.000000 BFGS: 1508 19:00:47 -114.479848 0.000000 BFGS: 1509 19:00:48 -114.479848 0.000000 BFGS: 1510 19:00:48 -114.479848 0.000000 BFGS: 1511 19:00:49 -114.479848 0.000000 BFGS: 1512 19:00:49 -114.479848 0.000000 BFGS: 1513 19:00:49 -114.479848 0.000000 BFGS: 1514 19:00:50 -114.479848 0.000001 BFGS: 1515 19:00:51 -114.479848 0.000000 BFGS: 1516 19:00:51 -114.479848 0.000000 BFGS: 1517 19:00:51 -114.479848 0.000000 BFGS: 1518 19:00:52 -114.479848 0.000000 BFGS: 1519 19:00:52 -114.479848 0.000000 BFGS: 1520 19:00:52 -114.479848 0.000000 BFGS: 1521 19:00:53 -114.479848 0.000001 BFGS: 1522 19:00:53 -114.479848 0.000001 BFGS: 1523 19:00:54 -114.479848 0.000000 BFGS: 1524 19:00:54 -114.479848 0.000001 BFGS: 1525 19:00:54 -114.479848 0.000000 BFGS: 1526 19:00:55 -114.479848 0.000000 BFGS: 1527 19:00:55 -114.479848 0.000000 BFGS: 1528 19:00:56 -114.479848 0.000000 BFGS: 1529 19:00:56 -114.479848 0.000000 BFGS: 1530 19:00:56 -114.479848 0.000000 BFGS: 1531 19:00:57 -114.479848 0.000000 BFGS: 1532 19:00:57 -114.479848 0.000000 BFGS: 1533 19:00:57 -114.479848 0.000001 BFGS: 1534 19:00:58 -114.479848 0.000000 BFGS: 1535 19:00:58 -114.479848 0.000000 BFGS: 1536 19:00:59 -114.479848 0.000000 BFGS: 1537 19:00:59 -114.479848 0.000000 BFGS: 1538 19:00:59 -114.479848 0.000000 BFGS: 1539 19:01:00 -114.479848 0.000000 BFGS: 1540 19:01:00 -114.479848 0.000000 BFGS: 1541 19:01:01 -114.479848 0.000000 BFGS: 1542 19:01:01 -114.479848 0.000000 BFGS: 1543 19:01:02 -114.479848 0.000000 BFGS: 1544 19:01:02 -114.479848 0.000000 BFGS: 1545 19:01:03 -114.479848 0.000000 BFGS: 1546 19:01:03 -114.479848 0.000000 BFGS: 1547 19:01:04 -114.479848 0.000000 BFGS: 1548 19:01:04 -114.479848 0.000000 BFGS: 1549 19:01:04 -114.479848 0.000000 BFGS: 1550 19:01:05 -114.479848 0.000000 BFGS: 1551 19:01:05 -114.479848 0.000001 BFGS: 1552 19:01:06 -114.479848 0.000001 BFGS: 1553 19:01:06 -114.479848 0.000000 BFGS: 1554 19:01:07 -114.479848 0.000000 BFGS: 1555 19:01:08 -114.479848 0.000000 BFGS: 1556 19:01:08 -114.479848 0.000000 BFGS: 1557 19:01:09 -114.479848 0.000000 BFGS: 1558 19:01:09 -114.479848 0.000000 BFGS: 1559 19:01:10 -114.479848 0.000000 BFGS: 1560 19:01:10 -114.479848 0.000000 BFGS: 1561 19:01:11 -114.479848 0.000000 BFGS: 1562 19:01:11 -114.479848 0.000000 BFGS: 1563 19:01:11 -114.479848 0.000000 BFGS: 1564 19:01:12 -114.479848 0.000000 BFGS: 1565 19:01:12 -114.479848 0.000000 BFGS: 1566 19:01:13 -114.479848 0.000000 BFGS: 1567 19:01:13 -114.479848 0.000000 BFGS: 1568 19:01:14 -114.479848 0.000000 BFGS: 1569 19:01:14 -114.479848 0.000001 BFGS: 1570 19:01:14 -114.479848 0.000000 BFGS: 1571 19:01:14 -114.479848 0.000000 BFGS: 1572 19:01:14 -114.479848 0.000000 BFGS: 1573 19:01:14 -114.479848 0.000000 BFGS: 1574 19:01:15 -114.479848 0.000000 BFGS: 1575 19:01:15 -114.479848 0.000000 BFGS: 1576 19:01:16 -114.479848 0.000000 BFGS: 1577 19:01:16 -114.479848 0.000000 BFGS: 1578 19:01:16 -114.479848 0.000000 BFGS: 1579 19:01:17 -114.479848 0.000000 BFGS: 1580 19:01:17 -114.479848 0.000000 BFGS: 1581 19:01:18 -114.479848 0.000000 BFGS: 1582 19:01:18 -114.479848 0.000000 BFGS: 1583 19:01:19 -114.479848 0.000000 BFGS: 1584 19:01:19 -114.479848 0.000000 BFGS: 1585 19:01:19 -114.479848 0.000000 BFGS: 1586 19:01:20 -114.479848 0.000000 BFGS: 1587 19:01:20 -114.479848 0.000000 BFGS: 1588 19:01:21 -114.479848 0.000000 BFGS: 1589 19:01:21 -114.479848 0.000000 BFGS: 1590 19:01:21 -114.479848 0.000000 BFGS: 1591 19:01:22 -114.479848 0.000000 BFGS: 1592 19:01:22 -114.479848 0.000000 BFGS: 1593 19:01:23 -114.479848 0.000000 BFGS: 1594 19:01:23 -114.479848 0.000000 BFGS: 1595 19:01:24 -114.479848 0.000000 BFGS: 1596 19:01:24 -114.479848 0.000000 BFGS: 1597 19:01:24 -114.479848 0.000001 BFGS: 1598 19:01:24 -114.479848 0.000000 BFGS: 1599 19:01:25 -114.479848 0.000000 BFGS: 1600 19:01:26 -114.479848 0.000000 BFGS: 1601 19:01:26 -114.479848 0.000000 BFGS: 1602 19:01:26 -114.479848 0.000000 BFGS: 1603 19:01:27 -114.479848 0.000000 BFGS: 1604 19:01:27 -114.479848 0.000000 BFGS: 1605 19:01:28 -114.479848 0.000000 BFGS: 1606 19:01:28 -114.479848 0.000000 BFGS: 1607 19:01:28 -114.479848 0.000000 BFGS: 1608 19:01:29 -114.479848 0.000000 BFGS: 1609 19:01:29 -114.479848 0.000000 BFGS: 1610 19:01:30 -114.479848 0.000000 BFGS: 1611 19:01:30 -114.479848 0.000000 BFGS: 1612 19:01:31 -114.479848 0.000000 BFGS: 1613 19:01:31 -114.479848 0.000000 BFGS: 1614 19:01:32 -114.479848 0.000000 BFGS: 1615 19:01:32 -114.479848 0.000000 BFGS: 1616 19:01:32 -114.479848 0.000000 BFGS: 1617 19:01:33 -114.479848 0.000000 BFGS: 1618 19:01:33 -114.479848 0.000000 BFGS: 1619 19:01:33 -114.479848 0.000000 BFGS: 1620 19:01:34 -114.479848 0.000000 BFGS: 1621 19:01:34 -114.479848 0.000000 BFGS: 1622 19:01:34 -114.479848 0.000000 BFGS: 1623 19:01:35 -114.479848 0.000000 BFGS: 1624 19:01:35 -114.479848 0.000000 BFGS: 1625 19:01:36 -114.479848 0.000000 BFGS: 1626 19:01:36 -114.479848 0.000000 BFGS: 1627 19:01:36 -114.479848 0.000000 BFGS: 1628 19:01:37 -114.479848 0.000000 BFGS: 1629 19:01:37 -114.479848 0.000000 BFGS: 1630 19:01:38 -114.479848 0.000000 BFGS: 1631 19:01:38 -114.479848 0.000000 BFGS: 1632 19:01:39 -114.479848 0.000000 BFGS: 1633 19:01:39 -114.479848 0.000000 BFGS: 1634 19:01:39 -114.479848 0.000000 BFGS: 1635 19:01:40 -114.479848 0.000000 BFGS: 1636 19:01:40 -114.479848 0.000000 BFGS: 1637 19:01:40 -114.479848 0.000000 BFGS: 1638 19:01:41 -114.479848 0.000000 BFGS: 1639 19:01:41 -114.479848 0.000000 BFGS: 1640 19:01:42 -114.479848 0.000000 BFGS: 1641 19:01:42 -114.479848 0.000001 BFGS: 1642 19:01:42 -114.479848 0.000000 BFGS: 1643 19:01:43 -114.479848 0.000000 BFGS: 1644 19:01:43 -114.479848 0.000000 BFGS: 1645 19:01:44 -114.479848 0.000000 BFGS: 1646 19:01:44 -114.479848 0.000000 BFGS: 1647 19:01:44 -114.479848 0.000000 BFGS: 1648 19:01:45 -114.479848 0.000000 BFGS: 1649 19:01:45 -114.479848 0.000000 BFGS: 1650 19:01:46 -114.479848 0.000000 BFGS: 1651 19:01:46 -114.479848 0.000000 BFGS: 1652 19:01:47 -114.479848 0.000000 BFGS: 1653 19:01:48 -114.479848 0.000000 BFGS: 1654 19:01:48 -114.479848 0.000000 BFGS: 1655 19:01:48 -114.479848 0.000000 BFGS: 1656 19:01:49 -114.479848 0.000000 BFGS: 1657 19:01:49 -114.479848 0.000000 BFGS: 1658 19:01:49 -114.479848 0.000000 BFGS: 1659 19:01:50 -114.479848 0.000000 BFGS: 1660 19:01:50 -114.479848 0.000000 BFGS: 1661 19:01:51 -114.479848 0.000000 BFGS: 1662 19:01:51 -114.479848 0.000000 BFGS: 1663 19:01:52 -114.479848 0.000000 BFGS: 1664 19:01:52 -114.479848 0.000000 BFGS: 1665 19:01:53 -114.479848 0.000000 BFGS: 1666 19:01:53 -114.479848 0.000000 BFGS: 1667 19:01:53 -114.479848 0.000000 BFGS: 1668 19:01:54 -114.479848 0.000000 BFGS: 1669 19:01:54 -114.479848 0.000000 BFGS: 1670 19:01:55 -114.479848 0.000000 BFGS: 1671 19:01:55 -114.479848 0.000000 BFGS: 1672 19:01:56 -114.479848 0.000000 BFGS: 1673 19:01:56 -114.479848 0.000000 BFGS: 1674 19:01:56 -114.479848 0.000000 BFGS: 1675 19:01:56 -114.479848 0.000001 BFGS: 1676 19:01:56 -114.479848 0.000000 BFGS: 1677 19:01:56 -114.479848 0.000000 BFGS: 1678 19:01:56 -114.479848 0.000000 BFGS: 1679 19:01:56 -114.479848 0.000000 BFGS: 1680 19:01:57 -114.479848 0.000000 BFGS: 1681 19:01:57 -114.479848 0.000000 BFGS: 1682 19:01:57 -114.479848 0.000000 BFGS: 1683 19:01:57 -114.479848 0.000000 BFGS: 1684 19:01:57 -114.479848 0.000000 BFGS: 1685 19:01:57 -114.479848 0.000000 BFGS: 1686 19:01:57 -114.479848 0.000001 BFGS: 1687 19:01:58 -114.479848 0.000000 BFGS: 1688 19:01:58 -114.479848 0.000000 BFGS: 1689 19:01:59 -114.479848 0.000000 BFGS: 1690 19:01:59 -114.479848 0.000000 BFGS: 1691 19:01:59 -114.479848 0.000000 BFGS: 1692 19:02:00 -114.479848 0.000000 BFGS: 1693 19:02:00 -114.479848 0.000000 BFGS: 1694 19:02:01 -114.479848 0.000000 BFGS: 1695 19:02:01 -114.479848 0.000000 BFGS: 1696 19:02:02 -114.479848 0.000000 BFGS: 1697 19:02:02 -114.479848 0.000000 BFGS: 1698 19:02:03 -114.479848 0.000000 BFGS: 1699 19:02:03 -114.479848 0.000000 BFGS: 1700 19:02:03 -114.479848 0.000000 BFGS: 1701 19:02:04 -114.479848 0.000000 BFGS: 1702 19:02:04 -114.479848 0.000000 BFGS: 1703 19:02:04 -114.479848 0.000000 BFGS: 1704 19:02:05 -114.479848 0.000000 BFGS: 1705 19:02:05 -114.479848 0.000000 BFGS: 1706 19:02:06 -114.479848 0.000000 BFGS: 1707 19:02:07 -114.479848 0.000000 BFGS: 1708 19:02:07 -114.479848 0.000000 Minimization converged after 1708 steps. Maximum force component: 6.2587846345726605e-09 eV/Angstrom Maximum stress component: 3.3495231201129733e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 8.64474677e-01 7.06022938e-01] [8.75120177e-35 1.35525323e-01 2.06022938e-01] [5.00000000e-01 3.64474677e-01 7.06022938e-01] [5.00000000e-01 6.35525323e-01 2.06022938e-01] [0.00000000e+00 8.54569185e-01 1.06304908e-02] [1.28707933e-35 1.45430815e-01 5.10630491e-01] [5.00000000e-01 3.54569185e-01 1.06304908e-02] [5.00000000e-01 6.45430815e-01 5.10630491e-01] [2.90278305e-35 7.04008544e-01 5.97819484e-01] [1.31692093e-35 2.95991456e-01 9.78194840e-02] [5.00000000e-01 2.04008544e-01 5.97819484e-01] [5.00000000e-01 7.95991456e-01 9.78194840e-02] [3.54087031e-01 1.41337394e-01 9.37764516e-01] [6.45912969e-01 8.58662606e-01 4.37764516e-01] [3.54087031e-01 8.58662606e-01 4.37764516e-01] [6.45912969e-01 1.41337394e-01 9.37764516e-01] [8.54087031e-01 6.41337394e-01 9.37764516e-01] [1.45912969e-01 3.58662606e-01 4.37764516e-01] [8.54087031e-01 3.58662606e-01 4.37764516e-01] [1.45912969e-01 6.41337394e-01 9.37764516e-01] [8.06833675e-01 9.75805773e-01 7.11182677e-01] [1.93166325e-01 2.41942274e-02 2.11182677e-01] [8.06833675e-01 2.41942274e-02 2.11182677e-01] [1.93166325e-01 9.75805773e-01 7.11182677e-01] [3.06833675e-01 4.75805773e-01 7.11182677e-01] [6.93166325e-01 5.24194227e-01 2.11182677e-01] [3.06833675e-01 5.24194227e-01 2.11182677e-01] [6.93166325e-01 4.75805773e-01 7.11182677e-01] [0.00000000e+00 7.43609962e-01 9.07922692e-01] [0.00000000e+00 2.56390038e-01 4.07922692e-01] [5.00000000e-01 2.43609962e-01 9.07922692e-01] [5.00000000e-01 7.56390038e-01 4.07922692e-01]] cellpar = Cell([5.341230371690648, 5.703377450045695, 7.286953484965727]) forces = [[ 0.00000000e+00 -5.75878165e-11 1.03496818e-09] [ 0.00000000e+00 5.75878165e-11 1.03496818e-09] [ 0.00000000e+00 -5.75878165e-11 1.03496818e-09] [ 0.00000000e+00 5.75878165e-11 1.03496818e-09] [ 0.00000000e+00 1.99792964e-09 6.25878463e-09] [ 0.00000000e+00 -1.99792964e-09 6.25878463e-09] [ 0.00000000e+00 1.99792964e-09 6.25878463e-09] [ 0.00000000e+00 -1.99792964e-09 6.25878463e-09] [ 0.00000000e+00 3.28535499e-10 -6.95064380e-10] [ 0.00000000e+00 -3.28535499e-10 -6.95064380e-10] [ 0.00000000e+00 3.28535499e-10 -6.95064380e-10] [ 0.00000000e+00 -3.28535499e-10 -6.95064380e-10] [-3.68972971e-09 -4.30115025e-09 4.14169348e-09] [ 3.68972971e-09 4.30115025e-09 4.14169348e-09] [-3.68972971e-09 4.30115025e-09 4.14169348e-09] [ 3.68972971e-09 -4.30115025e-09 4.14169348e-09] [-3.68972971e-09 -4.30115025e-09 4.14169348e-09] [ 3.68972971e-09 4.30115025e-09 4.14169348e-09] [-3.68972971e-09 4.30115025e-09 4.14169348e-09] [ 3.68972971e-09 -4.30115025e-09 4.14169348e-09] [-1.64010940e-09 3.27405460e-09 -4.38557094e-09] [ 1.64010940e-09 -3.27405460e-09 -4.38557094e-09] [-1.64010940e-09 -3.27405460e-09 -4.38557094e-09] [ 1.64010940e-09 3.27405460e-09 -4.38557094e-09] [-1.64010940e-09 3.27405460e-09 -4.38557094e-09] [ 1.64010940e-09 -3.27405460e-09 -4.38557094e-09] [-1.64010940e-09 -3.27405460e-09 -4.38557094e-09] [ 1.64010940e-09 3.27405460e-09 -4.38557094e-09] [ 0.00000000e+00 -3.85697629e-10 -6.11092510e-09] [ 0.00000000e+00 3.85697629e-10 -6.11092510e-09] [ 0.00000000e+00 -3.85697629e-10 -6.11092510e-09] [ 0.00000000e+00 3.85697629e-10 -6.11092510e-09]] stress = [-1.74130473e-10 -2.78735573e-10 -3.34952312e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.5635753535268004 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.15782677 0.29620694] [0. 0.26337237 0.46394589] [0. 0.21136896 0.9308752 ] [0.84404595 0.05406375 0.28869512] [0.37149701 0.88547934 0.06753691] [0. 0.2959247 0.07620791]] spacegroup = 36 cell = [[6.4412, 0, 0], [0, 6.7454, 0], [0, 0, 5.9201]] ========================================= Step Time Energy fmax BFGS: 0 19:02:12 -111.358359 6.124858 BFGS: 1 19:02:12 -113.191173 7.323499 BFGS: 2 19:02:12 -110.278819 22.104018 BFGS: 3 19:02:12 -113.964677 2.463499 BFGS: 4 19:02:13 -114.147558 1.553777 BFGS: 5 19:02:13 -114.229052 0.568421 BFGS: 6 19:02:13 -114.236413 0.160175 BFGS: 7 19:02:13 -114.237472 0.140670 BFGS: 8 19:02:13 -114.238432 0.157202 BFGS: 9 19:02:13 -114.239476 0.082625 BFGS: 10 19:02:13 -114.241412 0.114932 BFGS: 11 19:02:13 -114.243129 0.183816 BFGS: 12 19:02:13 -114.245905 0.187759 BFGS: 13 19:02:14 -114.247682 0.099909 BFGS: 14 19:02:14 -114.248494 0.034482 BFGS: 15 19:02:14 -114.248953 0.038843 BFGS: 16 19:02:15 -114.249657 0.090503 BFGS: 17 19:02:15 -114.250835 0.133466 BFGS: 18 19:02:15 -114.252600 0.140868 BFGS: 19 19:02:16 -114.254351 0.088747 BFGS: 20 19:02:16 -114.255685 0.069317 BFGS: 21 19:02:17 -114.257095 0.111387 BFGS: 22 19:02:17 -114.259931 0.232143 BFGS: 23 19:02:18 -114.265442 0.408496 BFGS: 24 19:02:18 -114.274020 0.545962 BFGS: 25 19:02:18 -114.288391 0.589776 BFGS: 26 19:02:18 -114.306747 0.488044 BFGS: 27 19:02:19 -114.321707 0.426358 BFGS: 28 19:02:19 -114.333430 0.345997 BFGS: 29 19:02:20 -114.341026 0.141164 BFGS: 30 19:02:20 -114.346017 0.273266 BFGS: 31 19:02:20 -114.348182 0.119638 BFGS: 32 19:02:21 -114.349628 0.082758 BFGS: 33 19:02:21 -114.350541 0.187769 BFGS: 34 19:02:21 -114.352007 0.511749 BFGS: 35 19:02:22 -114.354976 0.351500 BFGS: 36 19:02:22 -114.365526 0.173516 BFGS: 37 19:02:22 -114.373357 0.405188 BFGS: 38 19:02:23 -114.382563 0.624984 BFGS: 39 19:02:23 -114.387776 0.248648 BFGS: 40 19:02:23 -114.389501 0.079550 BFGS: 41 19:02:24 -114.390269 0.044720 BFGS: 42 19:02:24 -114.390868 0.041695 BFGS: 43 19:02:25 -114.391334 0.053444 BFGS: 44 19:02:25 -114.391941 0.086047 BFGS: 45 19:02:25 -114.393096 0.116545 BFGS: 46 19:02:26 -114.395939 0.171211 BFGS: 47 19:02:26 -114.398586 0.145380 BFGS: 48 19:02:26 -114.399124 0.043238 BFGS: 49 19:02:27 -114.399431 0.052984 BFGS: 50 19:02:27 -114.399550 0.020091 BFGS: 51 19:02:27 -114.399596 0.019767 BFGS: 52 19:02:28 -114.399786 0.018115 BFGS: 53 19:02:28 -114.399711 0.067243 BFGS: 54 19:02:29 -114.400409 0.073355 BFGS: 55 19:02:29 -114.402591 0.050669 BFGS: 56 19:02:30 -114.404763 0.051594 BFGS: 57 19:02:30 -114.406843 0.052497 BFGS: 58 19:02:30 -114.408830 0.050387 BFGS: 59 19:02:31 -114.410749 0.047260 BFGS: 60 19:02:31 -114.412626 0.043544 BFGS: 61 19:02:31 -114.414474 0.039756 BFGS: 62 19:02:32 -114.416304 0.037856 BFGS: 63 19:02:32 -114.418119 0.038962 BFGS: 64 19:02:33 -114.419921 0.039685 BFGS: 65 19:02:33 -114.421709 0.040051 BFGS: 66 19:02:34 -114.423480 0.040090 BFGS: 67 19:02:34 -114.425232 0.039817 BFGS: 68 19:02:34 -114.426960 0.039246 BFGS: 69 19:02:35 -114.428659 0.038383 BFGS: 70 19:02:35 -114.430324 0.037229 BFGS: 71 19:02:35 -114.431946 0.035865 BFGS: 72 19:02:36 -114.433517 0.037394 BFGS: 73 19:02:36 -114.435025 0.038245 BFGS: 74 19:02:36 -114.436457 0.038243 BFGS: 75 19:02:36 -114.437792 0.037126 BFGS: 76 19:02:37 -114.439003 0.034470 BFGS: 77 19:02:37 -114.440045 0.029522 BFGS: 78 19:02:37 -114.439746 0.029084 BFGS: 79 19:02:38 -114.440194 0.018188 BFGS: 80 19:02:38 -114.440049 0.028207 BFGS: 81 19:02:38 -114.440350 0.011077 BFGS: 82 19:02:38 -114.440395 0.010048 BFGS: 83 19:02:38 -114.440475 0.026463 BFGS: 84 19:02:38 -114.440806 0.025938 BFGS: 85 19:02:38 -114.443484 0.052960 BFGS: 86 19:02:38 -114.444189 0.048773 BFGS: 87 19:02:38 -114.444799 0.031901 BFGS: 88 19:02:38 -114.445288 0.020014 BFGS: 89 19:02:39 -114.445632 0.014964 BFGS: 90 19:02:39 -114.445763 0.023090 BFGS: 91 19:02:39 -114.445769 0.020031 BFGS: 92 19:02:39 -114.445818 0.021612 BFGS: 93 19:02:39 -114.444591 0.032654 BFGS: 94 19:02:39 -114.445686 0.023845 BFGS: 95 19:02:39 -114.445331 0.023226 BFGS: 96 19:02:39 -114.445768 0.021188 BFGS: 97 19:02:40 -114.444305 0.050681 BFGS: 98 19:02:40 -114.445719 0.026253 BFGS: 99 19:02:40 -114.445349 0.027027 BFGS: 100 19:02:40 -114.445781 0.020467 BFGS: 101 19:02:40 -114.444349 0.053847 BFGS: 102 19:02:41 -114.445734 0.027098 BFGS: 103 19:02:41 -114.445372 0.027481 BFGS: 104 19:02:42 -114.445798 0.020272 BFGS: 105 19:02:42 -114.444376 0.054871 BFGS: 106 19:02:42 -114.445747 0.027484 BFGS: 107 19:02:42 -114.445391 0.027748 BFGS: 108 19:02:42 -114.445816 0.020216 BFGS: 109 19:02:42 -114.444400 0.055333 BFGS: 110 19:02:42 -114.445761 0.027715 BFGS: 111 19:02:43 -114.445409 0.027922 BFGS: 112 19:02:43 -114.445835 0.020188 BFGS: 113 19:02:43 -114.444422 0.055616 BFGS: 114 19:02:43 -114.445775 0.027900 BFGS: 115 19:02:43 -114.445427 0.028037 BFGS: 116 19:02:43 -114.445854 0.020160 BFGS: 117 19:02:43 -114.444442 0.055817 BFGS: 118 19:02:43 -114.445789 0.028071 BFGS: 119 19:02:43 -114.445444 0.028110 BFGS: 120 19:02:44 -114.445873 0.020126 BFGS: 121 19:02:44 -114.444459 0.055978 BFGS: 122 19:02:44 -114.445804 0.028239 BFGS: 123 19:02:45 -114.445462 0.028156 BFGS: 124 19:02:45 -114.445893 0.020086 BFGS: 125 19:02:45 -114.444476 0.056119 BFGS: 126 19:02:46 -114.445819 0.028407 BFGS: 127 19:02:46 -114.445480 0.028183 BFGS: 128 19:02:47 -114.445914 0.020043 BFGS: 129 19:02:47 -114.444492 0.056253 BFGS: 130 19:02:47 -114.445834 0.028577 BFGS: 131 19:02:47 -114.445499 0.028198 BFGS: 132 19:02:48 -114.445935 0.019997 BFGS: 133 19:02:48 -114.444507 0.056388 BFGS: 134 19:02:49 -114.445850 0.028750 BFGS: 135 19:02:49 -114.445518 0.028204 BFGS: 136 19:02:49 -114.445956 0.019948 BFGS: 137 19:02:50 -114.444523 0.056528 BFGS: 138 19:02:50 -114.445866 0.028928 BFGS: 139 19:02:50 -114.445537 0.028206 BFGS: 140 19:02:50 -114.445979 0.019897 BFGS: 141 19:02:51 -114.444538 0.056675 BFGS: 142 19:02:51 -114.445883 0.029110 BFGS: 143 19:02:51 -114.445557 0.028204 BFGS: 144 19:02:52 -114.446002 0.019845 BFGS: 145 19:02:52 -114.444553 0.056828 BFGS: 146 19:02:52 -114.445900 0.029296 BFGS: 147 19:02:52 -114.445578 0.028198 BFGS: 148 19:02:53 -114.446026 0.019790 BFGS: 149 19:02:53 -114.444568 0.056992 BFGS: 150 19:02:54 -114.445918 0.029487 BFGS: 151 19:02:54 -114.445600 0.028190 BFGS: 152 19:02:54 -114.446050 0.019735 BFGS: 153 19:02:55 -114.444583 0.057165 BFGS: 154 19:02:55 -114.445937 0.029683 BFGS: 155 19:02:56 -114.445621 0.028184 BFGS: 156 19:02:56 -114.446072 0.019112 BFGS: 157 19:02:56 -114.444491 0.056080 BFGS: 158 19:02:57 -114.445949 0.029951 BFGS: 159 19:02:58 -114.445620 0.027521 BFGS: 160 19:02:59 -114.446099 0.019620 BFGS: 161 19:02:59 -114.444626 0.057379 BFGS: 162 19:03:00 -114.445977 0.029982 BFGS: 163 19:03:00 -114.445653 0.028039 BFGS: 164 19:03:00 -114.446126 0.019609 BFGS: 165 19:03:01 -114.444639 0.057891 BFGS: 166 19:03:01 -114.445998 0.030229 BFGS: 167 19:03:02 -114.445682 0.028138 BFGS: 168 19:03:02 -114.446155 0.019538 BFGS: 169 19:03:03 -114.444654 0.058103 BFGS: 170 19:03:03 -114.446019 0.030468 BFGS: 171 19:03:04 -114.445711 0.028151 BFGS: 172 19:03:04 -114.446181 0.018963 BFGS: 173 19:03:04 -114.444512 0.057987 BFGS: 174 19:03:05 -114.446032 0.030848 BFGS: 175 19:03:05 -114.445724 0.027443 BFGS: 176 19:03:06 -114.446215 0.019332 BFGS: 177 19:03:06 -114.444695 0.058399 BFGS: 178 19:03:06 -114.446065 0.030849 BFGS: 179 19:03:07 -114.445761 0.027882 BFGS: 180 19:03:07 -114.446247 0.019315 BFGS: 181 19:03:08 -114.444709 0.058910 BFGS: 182 19:03:08 -114.446089 0.031117 BFGS: 183 19:03:09 -114.445795 0.027972 BFGS: 184 19:03:09 -114.446277 0.018779 BFGS: 185 19:03:10 -114.444542 0.059288 BFGS: 186 19:03:10 -114.446102 0.031632 BFGS: 187 19:03:10 -114.445808 0.027395 BFGS: 188 19:03:10 -114.446315 0.019093 BFGS: 189 19:03:11 -114.444758 0.059136 BFGS: 190 19:03:11 -114.446140 0.031578 BFGS: 191 19:03:12 -114.445851 0.027775 BFGS: 192 19:03:12 -114.446351 0.019073 BFGS: 193 19:03:13 -114.444774 0.059659 BFGS: 194 19:03:14 -114.446168 0.031863 BFGS: 195 19:03:14 -114.445888 0.027873 BFGS: 196 19:03:14 -114.446385 0.018562 BFGS: 197 19:03:14 -114.444590 0.060424 BFGS: 198 19:03:14 -114.446184 0.032447 BFGS: 199 19:03:14 -114.445909 0.027299 BFGS: 200 19:03:14 -114.446429 0.018819 BFGS: 201 19:03:14 -114.444818 0.060140 BFGS: 202 19:03:14 -114.446228 0.032364 BFGS: 203 19:03:14 -114.445963 0.027539 BFGS: 204 19:03:15 -114.446467 0.018371 BFGS: 205 19:03:15 -114.444614 0.061481 BFGS: 206 19:03:15 -114.446244 0.033088 BFGS: 207 19:03:15 -114.445981 0.027172 BFGS: 208 19:03:15 -114.446515 0.018609 BFGS: 209 19:03:15 -114.444874 0.060772 BFGS: 210 19:03:15 -114.446293 0.032956 BFGS: 211 19:03:16 -114.446041 0.027396 BFGS: 212 19:03:16 -114.446557 0.018182 BFGS: 213 19:03:16 -114.444651 0.062470 BFGS: 214 19:03:16 -114.446312 0.033741 BFGS: 215 19:03:17 -114.446065 0.027036 BFGS: 216 19:03:17 -114.446611 0.018378 BFGS: 217 19:03:17 -114.444933 0.061476 BFGS: 218 19:03:17 -114.446366 0.033610 BFGS: 219 19:03:18 -114.446130 0.027256 BFGS: 220 19:03:18 -114.446658 0.017964 BFGS: 221 19:03:18 -114.444699 0.063437 BFGS: 222 19:03:18 -114.446388 0.034446 BFGS: 223 19:03:19 -114.446160 0.026882 BFGS: 224 19:03:19 -114.446719 0.018121 BFGS: 225 19:03:20 -114.444998 0.062259 BFGS: 226 19:03:20 -114.446448 0.034335 BFGS: 227 19:03:21 -114.446230 0.027105 BFGS: 228 19:03:21 -114.446772 0.017715 BFGS: 229 19:03:22 -114.444756 0.064441 BFGS: 230 19:03:22 -114.446475 0.035220 BFGS: 231 19:03:23 -114.446270 0.026711 BFGS: 232 19:03:24 -114.446832 0.014712 BFGS: 233 19:03:24 -114.446822 0.018039 BFGS: 234 19:03:24 -114.446966 0.017595 BFGS: 235 19:03:25 -114.447958 0.021225 BFGS: 236 19:03:25 -114.448916 0.024434 BFGS: 237 19:03:25 -114.449858 0.026552 BFGS: 238 19:03:25 -114.450783 0.028132 BFGS: 239 19:03:25 -114.451690 0.029385 BFGS: 240 19:03:25 -114.452578 0.030421 BFGS: 241 19:03:25 -114.453444 0.031305 BFGS: 242 19:03:26 -114.454288 0.032076 BFGS: 243 19:03:26 -114.455107 0.032762 BFGS: 244 19:03:26 -114.455899 0.033383 BFGS: 245 19:03:27 -114.456664 0.033951 BFGS: 246 19:03:27 -114.457400 0.034479 BFGS: 247 19:03:28 -114.458106 0.034974 BFGS: 248 19:03:28 -114.458780 0.035444 BFGS: 249 19:03:29 -114.459422 0.035894 BFGS: 250 19:03:29 -114.460024 0.036242 BFGS: 251 19:03:29 -114.460587 0.037143 BFGS: 252 19:03:30 -114.461106 0.037459 BFGS: 253 19:03:30 -114.461590 0.037775 BFGS: 254 19:03:31 -114.462041 0.038105 BFGS: 255 19:03:31 -114.462458 0.038445 BFGS: 256 19:03:32 -114.462843 0.038791 BFGS: 257 19:03:32 -114.463196 0.039133 BFGS: 258 19:03:33 -114.463519 0.039462 BFGS: 259 19:03:33 -114.463813 0.039762 BFGS: 260 19:03:33 -114.464081 0.040015 BFGS: 261 19:03:34 -114.464325 0.040193 BFGS: 262 19:03:34 -114.464547 0.040256 BFGS: 263 19:03:35 -114.464753 0.040140 BFGS: 264 19:03:35 -114.464946 0.039741 BFGS: 265 19:03:36 -114.465135 0.038874 BFGS: 266 19:03:36 -114.465329 0.037155 BFGS: 267 19:03:36 -114.465542 0.033475 BFGS: 268 19:03:37 -114.465751 0.016733 BFGS: 269 19:03:37 -114.465842 0.014646 BFGS: 270 19:03:38 -114.465923 0.021336 BFGS: 271 19:03:38 -114.465969 0.015729 BFGS: 272 19:03:38 -114.465982 0.011626 BFGS: 273 19:03:39 -114.465990 0.005335 BFGS: 274 19:03:39 -114.465984 0.021282 BFGS: 275 19:03:39 -114.465991 0.020308 BFGS: 276 19:03:40 -114.465736 0.037008 BFGS: 277 19:03:40 -114.465929 0.020844 BFGS: 278 19:03:40 -114.465864 0.030339 BFGS: 279 19:03:40 -114.465989 0.021431 BFGS: 280 19:03:41 -114.465468 0.047276 BFGS: 281 19:03:41 -114.465884 0.023963 BFGS: 282 19:03:41 -114.465765 0.033771 BFGS: 283 19:03:42 -114.465978 0.022412 BFGS: 284 19:03:42 -114.465234 0.052914 BFGS: 285 19:03:42 -114.465855 0.025229 BFGS: 286 19:03:43 -114.465687 0.035286 BFGS: 287 19:03:43 -114.465964 0.023049 BFGS: 288 19:03:43 -114.465025 0.056444 BFGS: 289 19:03:44 -114.465835 0.025863 BFGS: 290 19:03:44 -114.465624 0.035911 BFGS: 291 19:03:44 -114.465951 0.023421 BFGS: 292 19:03:44 -114.464847 0.058583 BFGS: 293 19:03:44 -114.465820 0.026178 BFGS: 294 19:03:44 -114.465576 0.036020 BFGS: 295 19:03:44 -114.465939 0.023602 BFGS: 296 19:03:45 -114.464700 0.059738 BFGS: 297 19:03:45 -114.465810 0.026315 BFGS: 298 19:03:45 -114.465538 0.035827 BFGS: 299 19:03:45 -114.465930 0.023655 BFGS: 300 19:03:45 -114.464583 0.060205 BFGS: 301 19:03:45 -114.465803 0.026349 BFGS: 302 19:03:45 -114.465510 0.035468 BFGS: 303 19:03:45 -114.465922 0.023628 BFGS: 304 19:03:45 -114.464492 0.060210 BFGS: 305 19:03:46 -114.465798 0.026322 BFGS: 306 19:03:46 -114.465489 0.035029 BFGS: 307 19:03:46 -114.465917 0.023555 BFGS: 308 19:03:46 -114.464422 0.059922 BFGS: 309 19:03:46 -114.465795 0.026261 BFGS: 310 19:03:46 -114.465473 0.034562 BFGS: 311 19:03:46 -114.465912 0.023459 BFGS: 312 19:03:46 -114.464370 0.059466 BFGS: 313 19:03:47 -114.465793 0.026181 BFGS: 314 19:03:47 -114.465460 0.034099 BFGS: 315 19:03:48 -114.465909 0.023354 BFGS: 316 19:03:48 -114.464325 0.059055 BFGS: 317 19:03:48 -114.465792 0.026065 BFGS: 318 19:03:49 -114.465456 0.033561 BFGS: 319 19:03:49 -114.465908 0.023221 BFGS: 320 19:03:49 -114.464296 0.058485 BFGS: 321 19:03:50 -114.465790 0.026003 BFGS: 322 19:03:50 -114.465449 0.033163 BFGS: 323 19:03:51 -114.465907 0.023120 BFGS: 324 19:03:51 -114.464274 0.057920 BFGS: 325 19:03:52 -114.465790 0.025917 BFGS: 326 19:03:52 -114.465445 0.032793 BFGS: 327 19:03:52 -114.465906 0.023028 BFGS: 328 19:03:53 -114.464251 0.057551 BFGS: 329 19:03:53 -114.465790 0.025802 BFGS: 330 19:03:53 -114.465447 0.032352 BFGS: 331 19:03:54 -114.465907 0.022912 BFGS: 332 19:03:54 -114.464240 0.057060 BFGS: 333 19:03:55 -114.465789 0.025760 BFGS: 334 19:03:55 -114.465444 0.032067 BFGS: 335 19:03:55 -114.465906 0.022836 BFGS: 336 19:03:56 -114.464232 0.056613 BFGS: 337 19:03:56 -114.465790 0.025695 BFGS: 338 19:03:57 -114.465442 0.031808 BFGS: 339 19:03:57 -114.465906 0.022770 BFGS: 340 19:03:58 -114.464226 0.056213 BFGS: 341 19:03:58 -114.465790 0.025635 BFGS: 342 19:03:58 -114.465441 0.031580 BFGS: 343 19:03:59 -114.465906 0.022711 BFGS: 344 19:03:59 -114.464222 0.055860 BFGS: 345 19:04:00 -114.465790 0.025583 BFGS: 346 19:04:00 -114.465440 0.031380 BFGS: 347 19:04:00 -114.465906 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0.025031 BFGS: 9758 19:46:49 -114.466133 0.028304 BFGS: 9759 19:46:50 -114.466586 0.021630 BFGS: 9760 19:46:50 -114.465232 0.050783 BFGS: 9761 19:46:50 -114.466488 0.025031 BFGS: 9762 19:46:50 -114.466133 0.028304 BFGS: 9763 19:46:51 -114.466586 0.021630 BFGS: 9764 19:46:51 -114.465231 0.050786 BFGS: 9765 19:46:51 -114.466488 0.025031 BFGS: 9766 19:46:52 -114.466133 0.028305 BFGS: 9767 19:46:52 -114.466587 0.021630 BFGS: 9768 19:46:52 -114.465231 0.050788 BFGS: 9769 19:46:52 -114.466488 0.025031 BFGS: 9770 19:46:52 -114.466133 0.028305 BFGS: 9771 19:46:53 -114.466587 0.021630 BFGS: 9772 19:46:53 -114.465231 0.050791 BFGS: 9773 19:46:53 -114.466488 0.025030 BFGS: 9774 19:46:53 -114.466133 0.028305 BFGS: 9775 19:46:54 -114.466587 0.021630 BFGS: 9776 19:46:54 -114.465231 0.050794 BFGS: 9777 19:46:54 -114.466488 0.025030 BFGS: 9778 19:46:54 -114.466133 0.028305 BFGS: 9779 19:46:54 -114.466587 0.021631 BFGS: 9780 19:46:55 -114.465231 0.050797 BFGS: 9781 19:46:55 -114.466488 0.025030 BFGS: 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0.028311 BFGS: 9831 19:47:04 -114.466587 0.021633 BFGS: 9832 19:47:04 -114.465228 0.050833 BFGS: 9833 19:47:04 -114.466489 0.025028 BFGS: 9834 19:47:05 -114.466134 0.028312 BFGS: 9835 19:47:05 -114.466587 0.021633 BFGS: 9836 19:47:05 -114.465228 0.050836 BFGS: 9837 19:47:05 -114.466489 0.025028 BFGS: 9838 19:47:06 -114.466134 0.028312 BFGS: 9839 19:47:06 -114.466587 0.021633 BFGS: 9840 19:47:06 -114.465228 0.050838 BFGS: 9841 19:47:06 -114.466489 0.025028 BFGS: 9842 19:47:06 -114.466134 0.028312 BFGS: 9843 19:47:07 -114.466587 0.021634 BFGS: 9844 19:47:07 -114.465228 0.050841 BFGS: 9845 19:47:07 -114.466489 0.025028 BFGS: 9846 19:47:07 -114.466134 0.028313 BFGS: 9847 19:47:08 -114.466587 0.021634 BFGS: 9848 19:47:08 -114.465228 0.050844 BFGS: 9849 19:47:08 -114.466489 0.025028 BFGS: 9850 19:47:08 -114.466134 0.028313 BFGS: 9851 19:47:09 -114.466587 0.021634 BFGS: 9852 19:47:09 -114.465227 0.050847 BFGS: 9853 19:47:09 -114.466489 0.025028 BFGS: 9854 19:47:09 -114.466134 0.028314 BFGS: 9855 19:47:09 -114.466587 0.021634 BFGS: 9856 19:47:10 -114.465227 0.050850 BFGS: 9857 19:47:10 -114.466489 0.025028 BFGS: 9858 19:47:10 -114.466134 0.028314 BFGS: 9859 19:47:10 -114.466587 0.021634 BFGS: 9860 19:47:11 -114.465227 0.050852 BFGS: 9861 19:47:11 -114.466489 0.025027 BFGS: 9862 19:47:11 -114.466134 0.028314 BFGS: 9863 19:47:11 -114.466587 0.021634 BFGS: 9864 19:47:12 -114.465227 0.050855 BFGS: 9865 19:47:12 -114.466489 0.025027 BFGS: 9866 19:47:12 -114.466134 0.028315 BFGS: 9867 19:47:12 -114.466587 0.021635 BFGS: 9868 19:47:13 -114.465227 0.050858 BFGS: 9869 19:47:13 -114.466489 0.025027 BFGS: 9870 19:47:13 -114.466134 0.028315 BFGS: 9871 19:47:14 -114.466587 0.021635 BFGS: 9872 19:47:14 -114.465226 0.050861 BFGS: 9873 19:47:14 -114.466489 0.025027 BFGS: 9874 19:47:14 -114.466134 0.028316 BFGS: 9875 19:47:14 -114.466587 0.021635 BFGS: 9876 19:47:14 -114.465226 0.050864 BFGS: 9877 19:47:14 -114.466489 0.025027 BFGS: 9878 19:47:15 -114.466134 0.028316 BFGS: 9879 19:47:15 -114.466587 0.021635 BFGS: 9880 19:47:15 -114.465226 0.050868 BFGS: 9881 19:47:15 -114.466489 0.025027 BFGS: 9882 19:47:15 -114.466134 0.028317 BFGS: 9883 19:47:15 -114.466587 0.021636 BFGS: 9884 19:47:15 -114.465226 0.050870 BFGS: 9885 19:47:15 -114.466489 0.025027 BFGS: 9886 19:47:15 -114.466134 0.028317 BFGS: 9887 19:47:15 -114.466587 0.021636 BFGS: 9888 19:47:15 -114.465226 0.050873 BFGS: 9889 19:47:15 -114.466490 0.025027 BFGS: 9890 19:47:15 -114.466134 0.028318 BFGS: 9891 19:47:16 -114.466587 0.021636 BFGS: 9892 19:47:16 -114.465225 0.050875 BFGS: 9893 19:47:16 -114.466490 0.025026 BFGS: 9894 19:47:16 -114.466134 0.028318 BFGS: 9895 19:47:16 -114.466587 0.021636 BFGS: 9896 19:47:16 -114.465225 0.050879 BFGS: 9897 19:47:16 -114.466490 0.025027 BFGS: 9898 19:47:17 -114.466134 0.028319 BFGS: 9899 19:47:17 -114.466588 0.021636 BFGS: 9900 19:47:17 -114.465225 0.050881 BFGS: 9901 19:47:17 -114.466490 0.025026 BFGS: 9902 19:47:17 -114.466134 0.028319 BFGS: 9903 19:47:17 -114.466588 0.021636 BFGS: 9904 19:47:18 -114.465225 0.050884 BFGS: 9905 19:47:18 -114.466490 0.025026 BFGS: 9906 19:47:18 -114.466134 0.028319 BFGS: 9907 19:47:18 -114.466588 0.021637 BFGS: 9908 19:47:19 -114.465225 0.050887 BFGS: 9909 19:47:19 -114.466490 0.025026 BFGS: 9910 19:47:19 -114.466134 0.028320 BFGS: 9911 19:47:20 -114.466588 0.021637 BFGS: 9912 19:47:20 -114.465224 0.050891 BFGS: 9913 19:47:20 -114.466490 0.025026 BFGS: 9914 19:47:20 -114.466134 0.028320 BFGS: 9915 19:47:21 -114.466588 0.021637 BFGS: 9916 19:47:21 -114.465224 0.050894 BFGS: 9917 19:47:21 -114.466490 0.025026 BFGS: 9918 19:47:22 -114.466134 0.028321 BFGS: 9919 19:47:22 -114.466588 0.021637 BFGS: 9920 19:47:22 -114.465224 0.050897 BFGS: 9921 19:47:22 -114.466490 0.025026 BFGS: 9922 19:47:23 -114.466134 0.028321 BFGS: 9923 19:47:23 -114.466588 0.021637 BFGS: 9924 19:47:23 -114.465224 0.050899 BFGS: 9925 19:47:23 -114.466490 0.025026 BFGS: 9926 19:47:24 -114.466134 0.028321 BFGS: 9927 19:47:24 -114.466588 0.021637 BFGS: 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-114.465223 0.050920 BFGS: 9953 19:47:31 -114.466490 0.025025 BFGS: 9954 19:47:31 -114.466134 0.028324 BFGS: 9955 19:47:32 -114.466588 0.021639 BFGS: 9956 19:47:32 -114.465222 0.050923 BFGS: 9957 19:47:32 -114.466490 0.025025 BFGS: 9958 19:47:33 -114.466134 0.028325 BFGS: 9959 19:47:33 -114.466588 0.021639 BFGS: 9960 19:47:33 -114.465222 0.050926 BFGS: 9961 19:47:33 -114.466490 0.025025 BFGS: 9962 19:47:34 -114.466134 0.028325 BFGS: 9963 19:47:34 -114.466588 0.021639 BFGS: 9964 19:47:34 -114.465222 0.050929 BFGS: 9965 19:47:34 -114.466490 0.025025 BFGS: 9966 19:47:35 -114.466134 0.028326 BFGS: 9967 19:47:35 -114.466588 0.021639 BFGS: 9968 19:47:35 -114.465222 0.050932 BFGS: 9969 19:47:35 -114.466490 0.025025 BFGS: 9970 19:47:36 -114.466134 0.028326 BFGS: 9971 19:47:36 -114.466588 0.021640 BFGS: 9972 19:47:36 -114.465222 0.050935 BFGS: 9973 19:47:36 -114.466491 0.025025 BFGS: 9974 19:47:37 -114.466134 0.028327 BFGS: 9975 19:47:37 -114.466588 0.021640 BFGS: 9976 19:47:37 -114.465221 0.050938 BFGS: 9977 19:47:37 -114.466491 0.025025 BFGS: 9978 19:47:38 -114.466135 0.028327 BFGS: 9979 19:47:38 -114.466588 0.021640 BFGS: 9980 19:47:38 -114.465221 0.050941 BFGS: 9981 19:47:38 -114.466491 0.025025 BFGS: 9982 19:47:39 -114.466135 0.028328 BFGS: 9983 19:47:39 -114.466588 0.021640 BFGS: 9984 19:47:39 -114.465221 0.050944 BFGS: 9985 19:47:39 -114.466491 0.025025 BFGS: 9986 19:47:40 -114.466135 0.028328 BFGS: 9987 19:47:40 -114.466588 0.021640 BFGS: 9988 19:47:40 -114.465221 0.050948 BFGS: 9989 19:47:40 -114.466491 0.025025 BFGS: 9990 19:47:41 -114.466135 0.028328 BFGS: 9991 19:47:41 -114.466588 0.021641 BFGS: 9992 19:47:41 -114.465220 0.050951 BFGS: 9993 19:47:42 -114.466491 0.025025 BFGS: 9994 19:47:42 -114.466135 0.028329 BFGS: 9995 19:47:42 -114.466588 0.021641 BFGS: 9996 19:47:42 -114.465220 0.050954 BFGS: 9997 19:47:43 -114.466491 0.025025 BFGS: 9998 19:47:43 -114.466135 0.028329 BFGS: 9999 19:47:43 -114.466588 0.021641 BFGS: 10000 19:47:43 -114.465220 0.050957 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.04658074710936456 eV/Angstrom Maximum stress component: 0.001308167081138567 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 1.36278327e-01 3.13711301e-01] [1.60472347e-34 8.63721673e-01 8.13711301e-01] [5.00000000e-01 6.36278327e-01 3.13711301e-01] [5.00000000e-01 3.63721673e-01 8.13711301e-01] [0.00000000e+00 2.52290678e-01 4.91798491e-01] [0.00000000e+00 7.47709322e-01 9.91798491e-01] [5.00000000e-01 7.52290678e-01 4.91798491e-01] [5.00000000e-01 2.47709322e-01 9.91798491e-01] [0.00000000e+00 2.11044268e-01 9.32507685e-01] [0.00000000e+00 7.88955732e-01 4.32507685e-01] [5.00000000e-01 7.11044268e-01 9.32507685e-01] [5.00000000e-01 2.88955732e-01 4.32507685e-01] [8.43118464e-01 3.46666679e-02 2.78068885e-01] [1.56881536e-01 9.65333332e-01 7.78068885e-01] [8.43118464e-01 9.65333332e-01 7.78068885e-01] [1.56881536e-01 3.46666679e-02 2.78068885e-01] [3.43118464e-01 5.34666668e-01 2.78068885e-01] [6.56881536e-01 4.65333332e-01 7.78068885e-01] [3.43118464e-01 4.65333332e-01 7.78068885e-01] [6.56881536e-01 5.34666668e-01 2.78068885e-01] [3.81114241e-01 9.01690390e-01 5.28497333e-02] [6.18885759e-01 9.83096099e-02 5.52849733e-01] [3.81114241e-01 9.83096099e-02 5.52849733e-01] [6.18885759e-01 9.01690390e-01 5.28497333e-02] [8.81114241e-01 4.01690390e-01 5.28497333e-02] [1.18885759e-01 5.98309610e-01 5.52849733e-01] [8.81114241e-01 5.98309610e-01 5.52849733e-01] [1.18885759e-01 4.01690390e-01 5.28497333e-02] [7.41601478e-36 3.01478709e-01 7.98452798e-02] [0.00000000e+00 6.98521291e-01 5.79845280e-01] [5.00000000e-01 8.01478709e-01 7.98452798e-02] [5.00000000e-01 1.98521291e-01 5.79845280e-01]] cellpar = Cell([6.57209228917092, 6.013043634381228, 5.5256044709121515]) forces = [[ 0. -0.00022924 -0.00151693] [ 0. 0.00022924 -0.00151693] [ 0. -0.00022924 -0.00151693] [ 0. 0.00022924 -0.00151693] [ 0. -0.00028629 -0.00031362] [ 0. 0.00028629 -0.00031362] [ 0. -0.00028629 -0.00031362] [ 0. 0.00028629 -0.00031362] [ 0. 0.00087819 0.00076056] [ 0. -0.00087819 0.00076056] [ 0. 0.00087819 0.00076056] [ 0. -0.00087819 0.00076056] [-0.01367731 -0.02301636 0.01646221] [ 0.01367731 0.02301636 0.01646221] [-0.01367731 0.02301636 0.01646221] [ 0.01367731 -0.02301636 0.01646221] [-0.01367731 -0.02301636 0.01646221] [ 0.01367731 0.02301636 0.01646221] [-0.01367731 0.02301636 0.01646221] [ 0.01367731 -0.02301636 0.01646221] [ 0.00066632 -0.00084129 -0.00010484] [-0.00066632 0.00084129 -0.00010484] [ 0.00066632 0.00084129 -0.00010484] [-0.00066632 -0.00084129 -0.00010484] [ 0.00066632 -0.00084129 -0.00010484] [-0.00066632 0.00084129 -0.00010484] [ 0.00066632 0.00084129 -0.00010484] [-0.00066632 -0.00084129 -0.00010484] [ 0. 0.04658075 -0.03164476] [ 0. -0.04658075 -0.03164476] [ 0. 0.04658075 -0.03164476] [ 0. -0.04658075 -0.03164476]] stress = [-0.00049216 -0.00130817 -0.00057847 0. 0. 0. ] energy per atom = -3.5631182434676827 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.15359558 0.28826404] [0. 0.18289626 0.94094948] [0. 0.26822415 0.43822572] [0.36746405 0.86524927 0.05492277] [0.83972113 0.04989785 0.28960023] [0. 0.27656736 0.07041476]] spacegroup = 36 cell = [[6.2619, 0, 0], [0, 6.7651, 0], [0, 0, 6.269]] ========================================= Step Time Energy fmax BFGS: 0 19:47:46 -111.238109 6.043228 BFGS: 1 19:47:46 -113.002186 8.039251 BFGS: 2 19:47:47 -110.607200 21.826165 BFGS: 3 19:47:47 -113.912082 2.453183 BFGS: 4 19:47:48 -114.108273 1.814964 BFGS: 5 19:47:48 -114.208433 0.604050 BFGS: 6 19:47:48 -114.213976 0.149993 BFGS: 7 19:47:49 -114.214466 0.316737 BFGS: 8 19:47:49 -114.217517 0.142391 BFGS: 9 19:47:49 -114.219654 0.097557 BFGS: 10 19:47:49 -114.224436 0.215599 BFGS: 11 19:47:49 -114.229491 0.272939 BFGS: 12 19:47:49 -114.235135 0.228152 BFGS: 13 19:47:49 -114.239268 0.106002 BFGS: 14 19:47:49 -114.241325 0.058396 BFGS: 15 19:47:49 -114.242563 0.086372 BFGS: 16 19:47:49 -114.244473 0.100345 BFGS: 17 19:47:49 -114.247759 0.137155 BFGS: 18 19:47:49 -114.253108 0.212521 BFGS: 19 19:47:49 -114.257559 0.198770 BFGS: 20 19:47:50 -114.262119 0.116480 BFGS: 21 19:47:50 -114.265474 0.120535 BFGS: 22 19:47:50 -114.273013 0.299887 BFGS: 23 19:47:50 -114.282223 0.472594 BFGS: 24 19:47:50 -114.295817 0.532971 BFGS: 25 19:47:50 -114.311664 0.420297 BFGS: 26 19:47:50 -114.325288 0.172462 BFGS: 27 19:47:50 -114.328582 0.066723 BFGS: 28 19:47:50 -114.329546 0.070809 BFGS: 29 19:47:50 -114.330335 0.225203 BFGS: 30 19:47:50 -114.331304 0.130387 BFGS: 31 19:47:50 -114.333475 0.096995 BFGS: 32 19:47:50 -114.335365 0.203032 BFGS: 33 19:47:50 -114.338295 0.316234 BFGS: 34 19:47:50 -114.341861 0.329893 BFGS: 35 19:47:50 -114.345619 0.170380 BFGS: 36 19:47:50 -114.346192 0.042308 BFGS: 37 19:47:50 -114.346402 0.047931 BFGS: 38 19:47:50 -114.346537 0.022579 BFGS: 39 19:47:50 -114.346622 0.034221 BFGS: 40 19:47:50 -114.346884 0.041669 BFGS: 41 19:47:50 -114.348023 0.095156 BFGS: 42 19:47:51 -114.349031 0.065139 BFGS: 43 19:47:51 -114.352890 0.068936 BFGS: 44 19:47:51 -114.354703 0.070015 BFGS: 45 19:47:51 -114.356063 0.082029 BFGS: 46 19:47:51 -114.356402 0.026551 BFGS: 47 19:47:51 -114.356580 0.025879 BFGS: 48 19:47:51 -114.357060 0.036419 BFGS: 49 19:47:51 -114.357555 0.046746 BFGS: 50 19:47:51 -114.358843 0.082086 BFGS: 51 19:47:51 -114.360561 0.101093 BFGS: 52 19:47:51 -114.362455 0.125342 BFGS: 53 19:47:51 -114.364416 0.134332 BFGS: 54 19:47:51 -114.366505 0.162905 BFGS: 55 19:47:51 -114.368434 0.144193 BFGS: 56 19:47:51 -114.370629 0.220853 BFGS: 57 19:47:51 -114.372310 0.165946 BFGS: 58 19:47:51 -114.374237 0.203264 BFGS: 59 19:47:51 -114.375960 0.183565 BFGS: 60 19:47:52 -114.377790 0.176121 BFGS: 61 19:47:52 -114.378240 0.100795 BFGS: 62 19:47:52 -114.380016 0.084225 BFGS: 63 19:47:52 -114.380711 0.032257 BFGS: 64 19:47:52 -114.381023 0.023913 BFGS: 65 19:47:52 -114.381358 0.020765 BFGS: 66 19:47:52 -114.381473 0.025450 BFGS: 67 19:47:52 -114.381601 0.021849 BFGS: 68 19:47:52 -114.381985 0.032074 BFGS: 69 19:47:52 -114.383870 0.068468 BFGS: 70 19:47:52 -114.385804 0.093752 BFGS: 71 19:47:52 -114.387857 0.110945 BFGS: 72 19:47:52 -114.389993 0.122780 BFGS: 73 19:47:52 -114.392172 0.130808 BFGS: 74 19:47:53 -114.394361 0.135002 BFGS: 75 19:47:53 -114.396536 0.136338 BFGS: 76 19:47:53 -114.398679 0.135525 BFGS: 77 19:47:53 -114.400777 0.133632 BFGS: 78 19:47:53 -114.402840 0.130457 BFGS: 79 19:47:53 -114.404847 0.126029 BFGS: 80 19:47:53 -114.406795 0.120748 BFGS: 81 19:47:53 -114.408685 0.114725 BFGS: 82 19:47:53 -114.410514 0.108066 BFGS: 83 19:47:53 -114.412285 0.100804 BFGS: 84 19:47:53 -114.413997 0.092954 BFGS: 85 19:47:53 -114.415651 0.084490 BFGS: 86 19:47:54 -114.417250 0.075365 BFGS: 87 19:47:54 -114.418797 0.065494 BFGS: 88 19:47:54 -114.420295 0.054759 BFGS: 89 19:47:54 -114.421750 0.057194 BFGS: 90 19:47:54 -114.423171 0.062639 BFGS: 91 19:47:54 -114.424566 0.067096 BFGS: 92 19:47:55 -114.425947 0.069111 BFGS: 93 19:47:55 -114.427305 0.064419 BFGS: 94 19:47:55 -114.427556 0.039698 BFGS: 95 19:47:56 -114.427990 0.039165 BFGS: 96 19:47:56 -114.428221 0.027826 BFGS: 97 19:47:56 -114.427508 0.037622 BFGS: 98 19:47:56 -114.428106 0.021311 BFGS: 99 19:47:57 -114.427861 0.035378 BFGS: 100 19:47:57 -114.428214 0.023800 BFGS: 101 19:47:57 -114.426738 0.054658 BFGS: 102 19:47:57 -114.428074 0.025233 BFGS: 103 19:47:57 -114.427742 0.031196 BFGS: 104 19:47:57 -114.428184 0.022653 BFGS: 105 19:47:57 -114.426605 0.056237 BFGS: 106 19:47:57 -114.428082 0.025890 BFGS: 107 19:47:58 -114.427732 0.029286 BFGS: 108 19:47:58 -114.428183 0.021986 BFGS: 109 19:47:58 -114.426576 0.056032 BFGS: 110 19:47:58 -114.428085 0.026268 BFGS: 111 19:47:59 -114.427731 0.028807 BFGS: 112 19:47:59 -114.428188 0.021742 BFGS: 113 19:47:59 -114.426574 0.056013 BFGS: 114 19:47:59 -114.428089 0.026450 BFGS: 115 19:48:00 -114.427735 0.028693 BFGS: 116 19:48:00 -114.428193 0.021651 BFGS: 117 19:48:00 -114.426576 0.056103 BFGS: 118 19:48:00 -114.428093 0.026566 BFGS: 119 19:48:01 -114.427740 0.028701 BFGS: 120 19:48:01 -114.428199 0.021613 BFGS: 121 19:48:01 -114.426578 0.056201 BFGS: 122 19:48:02 -114.428098 0.026653 BFGS: 123 19:48:02 -114.427745 0.028747 BFGS: 124 19:48:02 -114.428206 0.021593 BFGS: 125 19:48:02 -114.426573 0.056456 BFGS: 126 19:48:03 -114.428103 0.026696 BFGS: 127 19:48:03 -114.427756 0.028711 BFGS: 128 19:48:03 -114.428213 0.021549 BFGS: 129 19:48:03 -114.426576 0.056515 BFGS: 130 19:48:04 -114.428107 0.026797 BFGS: 131 19:48:04 -114.427761 0.028763 BFGS: 132 19:48:04 -114.428220 0.021533 BFGS: 133 19:48:04 -114.426579 0.056565 BFGS: 134 19:48:05 -114.428111 0.026863 BFGS: 135 19:48:05 -114.427767 0.028800 BFGS: 136 19:48:05 -114.428226 0.021517 BFGS: 137 19:48:05 -114.426582 0.056610 BFGS: 138 19:48:06 -114.428116 0.026924 BFGS: 139 19:48:06 -114.427772 0.028827 BFGS: 140 19:48:06 -114.428233 0.021501 BFGS: 141 19:48:07 -114.426585 0.056653 BFGS: 142 19:48:07 -114.428120 0.026985 BFGS: 143 19:48:07 -114.427778 0.028848 BFGS: 144 19:48:07 -114.428239 0.021485 BFGS: 145 19:48:08 -114.426588 0.056697 BFGS: 146 19:48:08 -114.428125 0.027043 BFGS: 147 19:48:08 -114.427783 0.028862 BFGS: 148 19:48:09 -114.428246 0.021468 BFGS: 149 19:48:09 -114.426591 0.056742 BFGS: 150 19:48:09 -114.428130 0.027102 BFGS: 151 19:48:09 -114.427789 0.028874 BFGS: 152 19:48:10 -114.428252 0.021451 BFGS: 153 19:48:10 -114.426594 0.056788 BFGS: 154 19:48:10 -114.428135 0.027160 BFGS: 155 19:48:11 -114.427795 0.028882 BFGS: 156 19:48:11 -114.428259 0.021434 BFGS: 157 19:48:11 -114.426597 0.056834 BFGS: 158 19:48:11 -114.428139 0.027217 BFGS: 159 19:48:11 -114.427800 0.028887 BFGS: 160 19:48:12 -114.428266 0.021416 BFGS: 161 19:48:12 -114.426600 0.056883 BFGS: 162 19:48:12 -114.428144 0.027275 BFGS: 163 19:48:13 -114.427806 0.028891 BFGS: 164 19:48:13 -114.428273 0.021398 BFGS: 165 19:48:13 -114.426603 0.056932 BFGS: 166 19:48:14 -114.428149 0.027333 BFGS: 167 19:48:14 -114.427812 0.028893 BFGS: 168 19:48:14 -114.428280 0.021381 BFGS: 169 19:48:15 -114.426606 0.056983 BFGS: 170 19:48:15 -114.428154 0.027391 BFGS: 171 19:48:15 -114.427818 0.028894 BFGS: 172 19:48:15 -114.428287 0.021363 BFGS: 173 19:48:15 -114.426609 0.057036 BFGS: 174 19:48:16 -114.428159 0.027449 BFGS: 175 19:48:16 -114.427824 0.028894 BFGS: 176 19:48:16 -114.428294 0.021344 BFGS: 177 19:48:17 -114.426612 0.057089 BFGS: 178 19:48:17 -114.428164 0.027508 BFGS: 179 19:48:17 -114.427830 0.028894 BFGS: 180 19:48:18 -114.428301 0.021326 BFGS: 181 19:48:18 -114.426615 0.057144 BFGS: 182 19:48:18 -114.428169 0.027566 BFGS: 183 19:48:19 -114.427836 0.028892 BFGS: 184 19:48:19 -114.428308 0.021308 BFGS: 185 19:48:19 -114.426619 0.057200 BFGS: 186 19:48:19 -114.428174 0.027625 BFGS: 187 19:48:20 -114.427842 0.028890 BFGS: 188 19:48:20 -114.428315 0.021289 BFGS: 189 19:48:20 -114.426622 0.057257 BFGS: 190 19:48:20 -114.428180 0.027684 BFGS: 191 19:48:21 -114.427848 0.028887 BFGS: 192 19:48:21 -114.428322 0.021270 BFGS: 193 19:48:21 -114.426625 0.057317 BFGS: 194 19:48:22 -114.428185 0.027744 BFGS: 195 19:48:22 -114.427854 0.028884 BFGS: 196 19:48:22 -114.428330 0.021251 BFGS: 197 19:48:22 -114.426628 0.057375 BFGS: 198 19:48:23 -114.428190 0.027804 BFGS: 199 19:48:23 -114.427861 0.028880 BFGS: 200 19:48:23 -114.428337 0.021232 BFGS: 201 19:48:23 -114.426632 0.057435 BFGS: 202 19:48:23 -114.428195 0.027864 BFGS: 203 19:48:23 -114.427867 0.028875 BFGS: 204 19:48:24 -114.428345 0.021213 BFGS: 205 19:48:24 -114.426635 0.057497 BFGS: 206 19:48:24 -114.428201 0.027925 BFGS: 207 19:48:24 -114.427873 0.028870 BFGS: 208 19:48:24 -114.428352 0.021193 BFGS: 209 19:48:24 -114.426639 0.057560 BFGS: 210 19:48:24 -114.428206 0.027986 BFGS: 211 19:48:24 -114.427880 0.028866 BFGS: 212 19:48:24 -114.428360 0.021173 BFGS: 213 19:48:24 -114.426642 0.057622 BFGS: 214 19:48:24 -114.428212 0.028047 BFGS: 215 19:48:24 -114.427886 0.028859 BFGS: 216 19:48:24 -114.428368 0.021154 BFGS: 217 19:48:24 -114.426646 0.057686 BFGS: 218 19:48:24 -114.428217 0.028109 BFGS: 219 19:48:25 -114.427893 0.028854 BFGS: 220 19:48:25 -114.428375 0.021134 BFGS: 221 19:48:25 -114.426649 0.057751 BFGS: 222 19:48:25 -114.428223 0.028171 BFGS: 223 19:48:25 -114.427900 0.028847 BFGS: 224 19:48:25 -114.428383 0.021113 BFGS: 225 19:48:25 -114.426653 0.057817 BFGS: 226 19:48:25 -114.428228 0.028234 BFGS: 227 19:48:25 -114.427907 0.028841 BFGS: 228 19:48:25 -114.428391 0.021093 BFGS: 229 19:48:25 -114.426656 0.057885 BFGS: 230 19:48:25 -114.428234 0.028297 BFGS: 231 19:48:25 -114.427913 0.028834 BFGS: 232 19:48:26 -114.428399 0.021073 BFGS: 233 19:48:26 -114.426660 0.057953 BFGS: 234 19:48:26 -114.428240 0.028360 BFGS: 235 19:48:26 -114.427920 0.028826 BFGS: 236 19:48:26 -114.428407 0.021052 BFGS: 237 19:48:26 -114.426664 0.058022 BFGS: 238 19:48:26 -114.428246 0.028424 BFGS: 239 19:48:26 -114.427927 0.028819 BFGS: 240 19:48:26 -114.428416 0.021030 BFGS: 241 19:48:26 -114.426667 0.058091 BFGS: 242 19:48:26 -114.428252 0.028488 BFGS: 243 19:48:26 -114.427934 0.028811 BFGS: 244 19:48:27 -114.428424 0.021009 BFGS: 245 19:48:27 -114.426671 0.058161 BFGS: 246 19:48:27 -114.428257 0.028553 BFGS: 247 19:48:27 -114.427942 0.028802 BFGS: 248 19:48:27 -114.428432 0.020988 BFGS: 249 19:48:27 -114.426675 0.058232 BFGS: 250 19:48:27 -114.428263 0.028618 BFGS: 251 19:48:27 -114.427949 0.028794 BFGS: 252 19:48:27 -114.428441 0.020966 BFGS: 253 19:48:27 -114.426679 0.058304 BFGS: 254 19:48:27 -114.428270 0.028684 BFGS: 255 19:48:27 -114.427956 0.028784 BFGS: 256 19:48:27 -114.428449 0.020945 BFGS: 257 19:48:28 -114.426683 0.058378 BFGS: 258 19:48:28 -114.428276 0.028751 BFGS: 259 19:48:28 -114.427964 0.028776 BFGS: 260 19:48:28 -114.428458 0.020922 BFGS: 261 19:48:28 -114.426687 0.058452 BFGS: 262 19:48:28 -114.428282 0.028817 BFGS: 263 19:48:28 -114.427971 0.028766 BFGS: 264 19:48:28 -114.428467 0.020900 BFGS: 265 19:48:28 -114.426691 0.058526 BFGS: 266 19:48:28 -114.428288 0.028885 BFGS: 267 19:48:28 -114.427979 0.028756 BFGS: 268 19:48:28 -114.428476 0.020878 BFGS: 269 19:48:29 -114.426695 0.058603 BFGS: 270 19:48:29 -114.428294 0.028952 BFGS: 271 19:48:29 -114.427986 0.028745 BFGS: 272 19:48:29 -114.428485 0.020854 BFGS: 273 19:48:29 -114.426699 0.058679 BFGS: 274 19:48:29 -114.428301 0.029021 BFGS: 275 19:48:29 -114.427994 0.028735 BFGS: 276 19:48:29 -114.428494 0.020831 BFGS: 277 19:48:29 -114.426703 0.058756 BFGS: 278 19:48:29 -114.428307 0.029090 BFGS: 279 19:48:29 -114.428002 0.028725 BFGS: 280 19:48:29 -114.428503 0.020808 BFGS: 281 19:48:29 -114.426708 0.058835 BFGS: 282 19:48:29 -114.428314 0.029159 BFGS: 283 19:48:30 -114.428010 0.028713 BFGS: 284 19:48:30 -114.428512 0.020784 BFGS: 285 19:48:30 -114.426712 0.058913 BFGS: 286 19:48:30 -114.428320 0.029229 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BFGS: 662 19:49:28 -114.452566 0.020908 BFGS: 663 19:49:28 -114.450879 0.053031 BFGS: 664 19:49:28 -114.452455 0.025803 BFGS: 665 19:49:28 -114.452108 0.028799 BFGS: 666 19:49:28 -114.452580 0.020873 BFGS: 667 19:49:28 -114.450885 0.053179 BFGS: 668 19:49:28 -114.452464 0.025918 BFGS: 669 19:49:28 -114.452120 0.028774 BFGS: 670 19:49:28 -114.452594 0.020836 BFGS: 671 19:49:28 -114.450891 0.053329 BFGS: 672 19:49:28 -114.452474 0.026034 BFGS: 673 19:49:28 -114.452132 0.028750 BFGS: 674 19:49:28 -114.452608 0.020799 BFGS: 675 19:49:28 -114.450897 0.053480 BFGS: 676 19:49:28 -114.452485 0.026151 BFGS: 677 19:49:28 -114.452144 0.028724 BFGS: 678 19:49:28 -114.452623 0.020762 BFGS: 679 19:49:29 -114.450903 0.053633 BFGS: 680 19:49:29 -114.452495 0.026270 BFGS: 681 19:49:29 -114.452156 0.028698 BFGS: 682 19:49:29 -114.452638 0.020724 BFGS: 683 19:49:29 -114.450909 0.053789 BFGS: 684 19:49:29 -114.452505 0.026390 BFGS: 685 19:49:29 -114.452169 0.028671 BFGS: 686 19:49:29 -114.452653 0.020685 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BFGS: 712 19:49:31 -114.452585 0.027273 BFGS: 713 19:49:31 -114.452265 0.028463 BFGS: 714 19:49:31 -114.452767 0.020393 BFGS: 715 19:49:31 -114.450964 0.055116 BFGS: 716 19:49:31 -114.452598 0.027407 BFGS: 717 19:49:31 -114.452280 0.028430 BFGS: 718 19:49:31 -114.452785 0.020349 BFGS: 719 19:49:31 -114.450971 0.055294 BFGS: 720 19:49:31 -114.452610 0.027541 BFGS: 721 19:49:32 -114.452296 0.028396 BFGS: 722 19:49:32 -114.452803 0.020303 BFGS: 723 19:49:32 -114.450979 0.055475 BFGS: 724 19:49:32 -114.452623 0.027679 BFGS: 725 19:49:32 -114.452311 0.028362 BFGS: 726 19:49:33 -114.452821 0.020257 BFGS: 727 19:49:33 -114.450987 0.055659 BFGS: 728 19:49:33 -114.452636 0.027818 BFGS: 729 19:49:33 -114.452327 0.028326 BFGS: 730 19:49:34 -114.452840 0.020210 BFGS: 731 19:49:34 -114.450995 0.055846 BFGS: 732 19:49:34 -114.452650 0.027959 BFGS: 733 19:49:34 -114.452344 0.028290 BFGS: 734 19:49:35 -114.452859 0.020162 BFGS: 735 19:49:35 -114.451004 0.056037 BFGS: 736 19:49:35 -114.452663 0.028102 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BFGS: 787 19:49:51 -114.451137 0.058890 BFGS: 788 19:49:52 -114.452876 0.030205 BFGS: 789 19:49:52 -114.452627 0.027649 BFGS: 790 19:49:52 -114.453186 0.019371 BFGS: 791 19:49:52 -114.451150 0.059145 BFGS: 792 19:49:53 -114.452896 0.030389 BFGS: 793 19:49:53 -114.452652 0.027592 BFGS: 794 19:49:53 -114.453215 0.019305 BFGS: 795 19:49:53 -114.451163 0.059408 BFGS: 796 19:49:53 -114.452916 0.030578 BFGS: 797 19:49:53 -114.452677 0.027533 BFGS: 798 19:49:53 -114.453244 0.019237 BFGS: 799 19:49:53 -114.451176 0.059677 BFGS: 800 19:49:53 -114.452937 0.030771 BFGS: 801 19:49:53 -114.452704 0.027472 BFGS: 802 19:49:53 -114.453275 0.019167 BFGS: 803 19:49:53 -114.451190 0.059954 BFGS: 804 19:49:54 -114.452959 0.030968 BFGS: 805 19:49:54 -114.452731 0.027408 BFGS: 806 19:49:54 -114.453303 0.008680 BFGS: 807 19:49:54 -114.453272 0.019774 BFGS: 808 19:49:54 -114.453321 0.019265 BFGS: 809 19:49:55 -114.453130 0.039457 BFGS: 810 19:49:55 -114.453322 0.031385 BFGS: 811 19:49:55 -114.453357 0.021672 BFGS: 812 19:49:55 -114.453547 0.023212 BFGS: 813 19:49:56 -114.453648 0.020654 BFGS: 814 19:49:56 -114.454059 0.026612 BFGS: 815 19:49:56 -114.454631 0.026512 BFGS: 816 19:49:56 -114.455207 0.026492 BFGS: 817 19:49:57 -114.455786 0.026364 BFGS: 818 19:49:57 -114.456366 0.026118 BFGS: 819 19:49:57 -114.456946 0.025766 BFGS: 820 19:49:57 -114.457525 0.025320 BFGS: 821 19:49:58 -114.458101 0.024786 BFGS: 822 19:49:58 -114.458674 0.024173 BFGS: 823 19:49:58 -114.459242 0.023487 BFGS: 824 19:49:59 -114.459804 0.022733 BFGS: 825 19:49:59 -114.460359 0.021915 BFGS: 826 19:49:59 -114.460905 0.021037 BFGS: 827 19:49:59 -114.461442 0.020103 BFGS: 828 19:50:00 -114.461969 0.020482 BFGS: 829 19:50:00 -114.462515 0.018796 BFGS: 830 19:50:00 -114.463034 0.018990 BFGS: 831 19:50:01 -114.463533 0.019561 BFGS: 832 19:50:01 -114.463965 0.020054 BFGS: 833 19:50:01 -114.464400 0.027640 BFGS: 834 19:50:01 -114.464763 0.030690 BFGS: 835 19:50:02 -114.465091 0.028649 BFGS: 836 19:50:02 -114.465387 0.026771 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9820 20:07:07 -114.466597 0.021356 BFGS: 9821 20:07:07 -114.464968 0.052290 BFGS: 9822 20:07:07 -114.466516 0.024679 BFGS: 9823 20:07:07 -114.466141 0.028804 BFGS: 9824 20:07:07 -114.466597 0.021356 BFGS: 9825 20:07:08 -114.464968 0.052291 BFGS: 9826 20:07:08 -114.466516 0.024679 BFGS: 9827 20:07:08 -114.466141 0.028804 BFGS: 9828 20:07:08 -114.466597 0.021357 BFGS: 9829 20:07:08 -114.464968 0.052291 BFGS: 9830 20:07:08 -114.466516 0.024679 BFGS: 9831 20:07:08 -114.466141 0.028804 BFGS: 9832 20:07:08 -114.466597 0.021357 BFGS: 9833 20:07:08 -114.464968 0.052291 BFGS: 9834 20:07:08 -114.466516 0.024679 BFGS: 9835 20:07:08 -114.466141 0.028804 BFGS: 9836 20:07:08 -114.466597 0.021357 BFGS: 9837 20:07:08 -114.464968 0.052291 BFGS: 9838 20:07:08 -114.466516 0.024679 BFGS: 9839 20:07:08 -114.466141 0.028804 BFGS: 9840 20:07:09 -114.466597 0.021357 BFGS: 9841 20:07:09 -114.464968 0.052292 BFGS: 9842 20:07:09 -114.466516 0.024679 BFGS: 9843 20:07:09 -114.466141 0.028804 BFGS: 9844 20:07:09 -114.466597 0.021356 BFGS: 9845 20:07:09 -114.464968 0.052291 BFGS: 9846 20:07:09 -114.466516 0.024679 BFGS: 9847 20:07:09 -114.466141 0.028803 BFGS: 9848 20:07:09 -114.466597 0.021356 BFGS: 9849 20:07:09 -114.464968 0.052291 BFGS: 9850 20:07:09 -114.466516 0.024679 BFGS: 9851 20:07:09 -114.466141 0.028803 BFGS: 9852 20:07:09 -114.466597 0.021356 BFGS: 9853 20:07:09 -114.464968 0.052291 BFGS: 9854 20:07:09 -114.466516 0.024679 BFGS: 9855 20:07:09 -114.466141 0.028804 BFGS: 9856 20:07:10 -114.466597 0.021357 BFGS: 9857 20:07:10 -114.464968 0.052292 BFGS: 9858 20:07:10 -114.466516 0.024679 BFGS: 9859 20:07:10 -114.466141 0.028804 BFGS: 9860 20:07:10 -114.466597 0.021356 BFGS: 9861 20:07:10 -114.464968 0.052291 BFGS: 9862 20:07:10 -114.466516 0.024679 BFGS: 9863 20:07:10 -114.466141 0.028803 BFGS: 9864 20:07:10 -114.466597 0.021356 BFGS: 9865 20:07:10 -114.464968 0.052291 BFGS: 9866 20:07:10 -114.466516 0.024679 BFGS: 9867 20:07:10 -114.466141 0.028803 BFGS: 9868 20:07:10 -114.466597 0.021356 BFGS: 9869 20:07:10 -114.464968 0.052291 BFGS: 9870 20:07:11 -114.466516 0.024679 BFGS: 9871 20:07:11 -114.466141 0.028803 BFGS: 9872 20:07:11 -114.466597 0.021357 BFGS: 9873 20:07:11 -114.464968 0.052292 BFGS: 9874 20:07:11 -114.466516 0.024679 BFGS: 9875 20:07:11 -114.466141 0.028804 BFGS: 9876 20:07:11 -114.466597 0.021357 BFGS: 9877 20:07:11 -114.464968 0.052292 BFGS: 9878 20:07:11 -114.466516 0.024679 BFGS: 9879 20:07:11 -114.466141 0.028803 BFGS: 9880 20:07:11 -114.466597 0.021357 BFGS: 9881 20:07:11 -114.464968 0.052292 BFGS: 9882 20:07:11 -114.466516 0.024679 BFGS: 9883 20:07:11 -114.466141 0.028803 BFGS: 9884 20:07:11 -114.466597 0.021357 BFGS: 9885 20:07:12 -114.464968 0.052292 BFGS: 9886 20:07:12 -114.466516 0.024679 BFGS: 9887 20:07:12 -114.466141 0.028803 BFGS: 9888 20:07:12 -114.466597 0.021357 BFGS: 9889 20:07:12 -114.464968 0.052292 BFGS: 9890 20:07:12 -114.466516 0.024679 BFGS: 9891 20:07:12 -114.466141 0.028803 BFGS: 9892 20:07:12 -114.466597 0.021357 BFGS: 9893 20:07:12 -114.464968 0.052292 BFGS: 9894 20:07:12 -114.466516 0.024679 BFGS: 9895 20:07:12 -114.466141 0.028804 BFGS: 9896 20:07:12 -114.466597 0.021357 BFGS: 9897 20:07:12 -114.464968 0.052292 BFGS: 9898 20:07:12 -114.466516 0.024679 BFGS: 9899 20:07:12 -114.466141 0.028803 BFGS: 9900 20:07:12 -114.466597 0.021357 BFGS: 9901 20:07:13 -114.464968 0.052292 BFGS: 9902 20:07:13 -114.466516 0.024679 BFGS: 9903 20:07:13 -114.466141 0.028803 BFGS: 9904 20:07:13 -114.466597 0.021357 BFGS: 9905 20:07:13 -114.464968 0.052292 BFGS: 9906 20:07:13 -114.466516 0.024679 BFGS: 9907 20:07:13 -114.466141 0.028803 BFGS: 9908 20:07:13 -114.466597 0.021357 BFGS: 9909 20:07:14 -114.464968 0.052292 BFGS: 9910 20:07:14 -114.466516 0.024679 BFGS: 9911 20:07:14 -114.466141 0.028803 BFGS: 9912 20:07:14 -114.466597 0.021357 BFGS: 9913 20:07:14 -114.464968 0.052292 BFGS: 9914 20:07:14 -114.466516 0.024679 BFGS: 9915 20:07:14 -114.466141 0.028803 BFGS: 9916 20:07:14 -114.466597 0.021357 BFGS: 9917 20:07:14 -114.464968 0.052292 BFGS: 9918 20:07:14 -114.466516 0.024679 BFGS: 9919 20:07:14 -114.466141 0.028803 BFGS: 9920 20:07:14 -114.466597 0.021356 BFGS: 9921 20:07:14 -114.464968 0.052292 BFGS: 9922 20:07:14 -114.466516 0.024679 BFGS: 9923 20:07:14 -114.466141 0.028803 BFGS: 9924 20:07:15 -114.466597 0.021357 BFGS: 9925 20:07:15 -114.464968 0.052293 BFGS: 9926 20:07:15 -114.466516 0.024679 BFGS: 9927 20:07:15 -114.466141 0.028803 BFGS: 9928 20:07:15 -114.466597 0.021357 BFGS: 9929 20:07:15 -114.464968 0.052293 BFGS: 9930 20:07:15 -114.466516 0.024679 BFGS: 9931 20:07:15 -114.466141 0.028803 BFGS: 9932 20:07:15 -114.466597 0.021357 BFGS: 9933 20:07:15 -114.464968 0.052293 BFGS: 9934 20:07:15 -114.466516 0.024679 BFGS: 9935 20:07:15 -114.466141 0.028803 BFGS: 9936 20:07:15 -114.466597 0.021357 BFGS: 9937 20:07:15 -114.464968 0.052293 BFGS: 9938 20:07:15 -114.466516 0.024679 BFGS: 9939 20:07:15 -114.466141 0.028803 BFGS: 9940 20:07:16 -114.466597 0.021357 BFGS: 9941 20:07:16 -114.464968 0.052292 BFGS: 9942 20:07:16 -114.466516 0.024679 BFGS: 9943 20:07:16 -114.466141 0.028803 BFGS: 9944 20:07:16 -114.466597 0.021357 BFGS: 9945 20:07:16 -114.464968 0.052292 BFGS: 9946 20:07:16 -114.466516 0.024679 BFGS: 9947 20:07:16 -114.466141 0.028803 BFGS: 9948 20:07:16 -114.466597 0.021357 BFGS: 9949 20:07:16 -114.464968 0.052292 BFGS: 9950 20:07:16 -114.466516 0.024679 BFGS: 9951 20:07:16 -114.466141 0.028803 BFGS: 9952 20:07:16 -114.466597 0.021357 BFGS: 9953 20:07:16 -114.464968 0.052293 BFGS: 9954 20:07:16 -114.466516 0.024679 BFGS: 9955 20:07:16 -114.466141 0.028803 BFGS: 9956 20:07:17 -114.466597 0.021356 BFGS: 9957 20:07:17 -114.464968 0.052293 BFGS: 9958 20:07:17 -114.466516 0.024679 BFGS: 9959 20:07:17 -114.466141 0.028803 BFGS: 9960 20:07:17 -114.466597 0.021357 BFGS: 9961 20:07:17 -114.464968 0.052293 BFGS: 9962 20:07:17 -114.466516 0.024679 BFGS: 9963 20:07:17 -114.466141 0.028803 BFGS: 9964 20:07:17 -114.466597 0.021357 BFGS: 9965 20:07:17 -114.464968 0.052293 BFGS: 9966 20:07:17 -114.466516 0.024679 BFGS: 9967 20:07:17 -114.466141 0.028803 BFGS: 9968 20:07:17 -114.466597 0.021357 BFGS: 9969 20:07:17 -114.464968 0.052293 BFGS: 9970 20:07:17 -114.466516 0.024679 BFGS: 9971 20:07:17 -114.466141 0.028803 BFGS: 9972 20:07:18 -114.466597 0.021357 BFGS: 9973 20:07:18 -114.464968 0.052294 BFGS: 9974 20:07:18 -114.466516 0.024679 BFGS: 9975 20:07:18 -114.466141 0.028802 BFGS: 9976 20:07:18 -114.466597 0.021357 BFGS: 9977 20:07:18 -114.464968 0.052294 BFGS: 9978 20:07:18 -114.466516 0.024679 BFGS: 9979 20:07:18 -114.466141 0.028802 BFGS: 9980 20:07:18 -114.466597 0.021357 BFGS: 9981 20:07:18 -114.464968 0.052294 BFGS: 9982 20:07:18 -114.466516 0.024679 BFGS: 9983 20:07:18 -114.466141 0.028802 BFGS: 9984 20:07:18 -114.466597 0.021357 BFGS: 9985 20:07:18 -114.464968 0.052294 BFGS: 9986 20:07:18 -114.466516 0.024679 BFGS: 9987 20:07:18 -114.466141 0.028802 BFGS: 9988 20:07:19 -114.466597 0.021357 BFGS: 9989 20:07:19 -114.464968 0.052294 BFGS: 9990 20:07:19 -114.466516 0.024679 BFGS: 9991 20:07:19 -114.466141 0.028802 BFGS: 9992 20:07:19 -114.466597 0.021357 BFGS: 9993 20:07:19 -114.464968 0.052293 BFGS: 9994 20:07:19 -114.466516 0.024679 BFGS: 9995 20:07:19 -114.466141 0.028802 BFGS: 9996 20:07:19 -114.466597 0.021357 BFGS: 9997 20:07:19 -114.464968 0.052294 BFGS: 9998 20:07:19 -114.466516 0.024679 BFGS: 9999 20:07:19 -114.466141 0.028802 BFGS: 10000 20:07:19 -114.466597 0.021357 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.019984394041308688 eV/Angstrom Maximum stress component: 0.0005704979007825997 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[7.49965396e-36 1.35775130e-01 3.06468834e-01] [0.00000000e+00 8.64224870e-01 8.06468834e-01] [5.00000000e-01 6.35775130e-01 3.06468834e-01] [5.00000000e-01 3.64224870e-01 8.06468834e-01] [4.54707664e-34 2.11877839e-01 9.25526118e-01] [0.00000000e+00 7.88122161e-01 4.25526118e-01] [5.00000000e-01 7.11877839e-01 9.25526118e-01] [5.00000000e-01 2.88122161e-01 4.25526118e-01] [1.39659032e-35 2.52517134e-01 4.83982989e-01] [8.38913584e-35 7.47482866e-01 9.83982989e-01] [5.00000000e-01 7.52517134e-01 4.83982989e-01] [5.00000000e-01 2.47482866e-01 9.83982989e-01] [3.81142445e-01 9.02021860e-01 4.65642231e-02] [6.18857555e-01 9.79781403e-02 5.46564223e-01] [3.81142445e-01 9.79781403e-02 5.46564223e-01] [6.18857555e-01 9.02021860e-01 4.65642231e-02] [8.81142445e-01 4.02021860e-01 4.65642231e-02] [1.18857555e-01 5.97978140e-01 5.46564223e-01] [8.81142445e-01 5.97978140e-01 5.46564223e-01] [1.18857555e-01 4.02021860e-01 4.65642231e-02] [8.43286146e-01 3.35676173e-02 2.72289480e-01] [1.56713854e-01 9.66432383e-01 7.72289480e-01] [8.43286146e-01 9.66432383e-01 7.72289480e-01] [1.56713854e-01 3.35676173e-02 2.72289480e-01] [3.43286146e-01 5.33567617e-01 2.72289480e-01] [6.56713854e-01 4.66432383e-01 7.72289480e-01] [3.43286146e-01 4.66432383e-01 7.72289480e-01] [6.56713854e-01 5.33567617e-01 2.72289480e-01] [0.00000000e+00 3.01840064e-01 7.32146527e-02] [7.84529981e-36 6.98159936e-01 5.73214653e-01] [5.00000000e-01 8.01840064e-01 7.32146527e-02] [5.00000000e-01 1.98159936e-01 5.73214653e-01]] cellpar = Cell([6.574647493954041, 6.0198937080529245, 5.523959153616909]) forces = [[ 0.00000000e+00 -9.08375867e-05 8.92209279e-04] [ 0.00000000e+00 9.08375867e-05 8.92209279e-04] [ 0.00000000e+00 -9.08375867e-05 8.92209279e-04] [ 0.00000000e+00 9.08375867e-05 8.92209279e-04] [ 0.00000000e+00 5.71154798e-05 -1.00515732e-04] [ 0.00000000e+00 -5.71154798e-05 -1.00515732e-04] [ 0.00000000e+00 5.71154798e-05 -1.00515732e-04] [ 0.00000000e+00 -5.71154798e-05 -1.00515732e-04] [ 0.00000000e+00 1.08451511e-04 1.07564249e-04] [ 0.00000000e+00 -1.08451511e-04 1.07564249e-04] [ 0.00000000e+00 1.08451511e-04 1.07564249e-04] [ 0.00000000e+00 -1.08451511e-04 1.07564249e-04] [-1.84150562e-04 1.62604237e-04 -5.21186534e-05] [ 1.84150562e-04 -1.62604237e-04 -5.21186534e-05] [-1.84150562e-04 -1.62604237e-04 -5.21186534e-05] [ 1.84150562e-04 1.62604237e-04 -5.21186534e-05] [-1.84150562e-04 1.62604237e-04 -5.21186534e-05] [ 1.84150562e-04 -1.62604237e-04 -5.21186534e-05] [-1.84150562e-04 -1.62604237e-04 -5.21186534e-05] [ 1.84150562e-04 1.62604237e-04 -5.21186534e-05] [ 5.89234835e-03 1.00086604e-02 -7.10836712e-03] [-5.89234835e-03 -1.00086604e-02 -7.10836712e-03] [ 5.89234835e-03 -1.00086604e-02 -7.10836712e-03] [-5.89234835e-03 1.00086604e-02 -7.10836712e-03] [ 5.89234835e-03 1.00086604e-02 -7.10836712e-03] [-5.89234835e-03 -1.00086604e-02 -7.10836712e-03] [ 5.89234835e-03 -1.00086604e-02 -7.10836712e-03] [-5.89234835e-03 1.00086604e-02 -7.10836712e-03] [ 0.00000000e+00 -1.99843940e-02 1.34217138e-02] [ 0.00000000e+00 1.99843940e-02 1.34217138e-02] [ 0.00000000e+00 -1.99843940e-02 1.34217138e-02] [ 0.00000000e+00 1.99843940e-02 1.34217138e-02]] stress = [0.00021225 0.0005705 0.00025078 0. 0. 0. ] energy per atom = -3.5631612786022613 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1